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At least 649 records · Page 36

Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model

An alternative formulation of the non-orthogonal molecular orbital model of electronic structure theory is developed based on the expansion of the inverse molecular orbital overlap matrix. From this model, a hierarchy of ab initio fragment-based quantum chemistry methods, referred to as the nth-order expanded non-orthogonal molecular orbital methods, are developed using a minimal number of approximations, each of which is frequently employed in intermolecular interaction theory. These novel methods are compared to existing fragment-based quantum chemistry methods, and the implications of those significant differences, where they exist, between the methods developed herein and those already existing methods are examined in detail. Computational complexities and theoretical scaling are also analyzed and discussed. Future extensions for the hierarchy of methods, to account for additional intrafragment and interfragment interactions, are outlined.

Westheimer, Bryce M. (ORCID:0000000267645714)↗

Diagonal dominance for the multivariable Nyquist array using function minimization

A new technique for the design of multivariable control systems using the multivariable Nyquist array method was developed. A conjugate direction function minimization algorithm is utilized to achieve a diagonal dominant condition over the extended frequency range of the control system. The minimization is performed on the ratio of the moduli of the off-diagonal terms to the moduli of the diagonal terms of either the inverse or direct open loop transfer function matrix. Several new feedback design concepts were also developed, including: (1) dominance control parameters for each control loop; (2) compensator normalization to evaluate open loop conditions for alternative design configurations; and (3) an interaction index to determine the degree and type of system interaction when all feedback loops are closed simultaneously. This new design capability was implemented on an IBM 360/75 in a batch mode but can be easily adapted to an interactive computer facility. The method was applied to the Pratt and Whitney F100 turbofan engine.

Leininger, G. G.↗

Backup Attitude Control Algorithms for the MAP Spacecraft

The Microwave Anisotropy Probe (MAP) is a follow-on to the Differential Microwave Radiometer (DMR) instrument on the Cosmic Background Explorer (COBE) spacecraft. The MAP spacecraft will perform its mission, studying the early origins of the universe, in a Lissajous orbit around the Earth-Sun L(sub 2) Lagrange point. Due to limited mass, power, and financial resources, a traditional reliability concept involving fully redundant components was not feasible. This paper will discuss the redundancy philosophy used on MAP, describe the hardware redundancy selected (and why), and present backup modes and algorithms that were designed in lieu of additional attitude control hardware redundancy to improve the odds of mission success. Three of these modes have been implemented in the spacecraft flight software. The first onboard mode allows the MAP Kalman filter to be used with digital sun sensor (DSS) derived rates, in case of the failure of one of MAP's two two-axis inertial reference units. Similarly, the second onboard mode allows a star tracker only mode, using attitude and derived rate from one or both of MAP's star trackers for onboard attitude determination and control. The last backup mode onboard allows a sun-line angle offset to be commanded that will allow solar radiation pressure to be used for momentum management and orbit stationkeeping. In addition to the backup modes implemented on the spacecraft, two backup algorithms have been developed in the event of less likely contingencies. One of these is an algorithm for implementing an alternative scan pattern to MAP's nominal dual-spin science mode using only one or two reaction wheels and thrusters. Finally, an algorithm has been developed that uses thruster one shots while in science mode for momentum management. This algorithm has been developed in case system momentum builds up faster than anticipated, to allow adequate momentum management while minimizing interruptions to science. In this paper, each mode and algorithm will be discussed, and simulation results presented.

ODonnell, James R., Jr.↗

Graphite Ablation and Thermal Response Simulation Under Arc-Jet Flow Conditions

The Two-dimensional Implicit Thermal Response and Ablation program, TITAN, was developed and integrated with a Navier-Stokes solver, GIANTS, for multidimensional ablation and shape change simulation of thermal protection systems in hypersonic flow environments. The governing equations in both codes are demoralized using the same finite-volume approximation with a general body-fitted coordinate system. Time-dependent solutions are achieved by an implicit time marching technique using Gauess-Siedel line relaxation with alternating sweeps. As the first part of a code validation study, this paper compares TITAN-GIANTS predictions with thermal response and recession data obtained from arc-jet tests recently conducted in the Interaction Heating Facility (IHF) at NASA Ames Research Center. The test models are graphite sphere-cones. Graphite was selected as a test material to minimize the uncertainties from material properties. Recession and thermal response data were obtained from two separate arc-jet test series. The first series was at a heat flux where graphite ablation is mainly due to sublimation, and the second series was at a relatively low heat flux where recession is the result of diffusion-controlled oxidation. Ablation and thermal response solutions for both sets of conditions, as calculated by TITAN-GIANTS, are presented and discussed in detail. Predicted shape change and temperature histories generally agree well with the data obtained from the arc-jet tests.

Chen, Y.-K.↗

COHORT: Coordination of Heterogeneous Thermostatically Controlled Loads for Demand Flexibility

Demand flexibility is increasingly important for power grids. Careful coordination of thermostatically controlled loads (TCLs) can modulate energy demand, decrease operating costs, and increase grid resiliency. We propose a novel distributed control framework for the Coordination Of HeterOgeneous Residential Thermostatically controlled loads (COHORT). COHORT is a practical, scalable, and versatile solution that coordinates a population of TCLs to jointly optimize a grid-level objective, while satisfying each TCL’s end-use requirements and operational constraints. To achieve that, we decompose the grid-scale problem into subproblems and coordi- nate their solutions to find the global optimum using the alternating direction method of multipliers (ADMM). The TCLs’ local problems are distributed to and computed in parallel at each TCL, making COHORT highly scalable and privacy-preserving. While each TCL poses combinatorial and non-convex constraints, we characterize these constraints as a convex set through relaxation, thereby making COHORT computationally viable over long planning horizons. After coordination, each TCL is responsible for its own control and tracks the agreed-upon power trajectory with its preferred strategy. In this work, we translate continuous power back to discrete on/off actuation, using pulse width modulation. COHORT is generalizable to a wide range of grid objectives, which we demonstrate through three distinct use cases: generation following, minimizing ramping, and peak load curtailment. In a notable experiment, we validated our approach through a hardware-in-the-loop simulation, including a real-world air conditioner (AC) controlled via a smart thermostat, and simulated instances of ACs modeled after real-world data traces. During the 15-day experimental period, COHORT reduced daily peak loads by an average of 12.5% and maintained comfortable temperatures.

demand response↗

Electron kinetics in a positive column of AC discharges in a dynamic regime

Abstract We have performed hybrid kinetic-fluid simulations of a positive column in alternating current (AC) argon discharges over a range of driving frequencies f and gas pressure p for the conditions when the spatial nonlocality of the electron energy distribution function (EEDF) is substantial. Our simulations confirmed that the most efficient conditions of plasma maintenance are observed in the dynamic regime when time modulations of mean electron energy (temperature) are substantial. The minimal values of the root mean square electric field and the electron temperature have been observed at f/p values of about 3 kHz Torr −1 in a tube of radius R = 1 cm. The ionization rate and plasma density reached maximal values under these conditions. The numerical solution of a kinetic equation allowed accounting for the kinetic effects associated with spatial and temporal nonlocality of the EEDF. Using the kinetic energy of electrons as an independent variable, we solved an anisotropic tensor diffusion equation in phase space. We clarified the role of different flux components during electron diffusion in phase space over surfaces of constant total energy. We have shown that the kinetic theory uncovers a more exciting and rich physics than the classical ambipolar diffusion (Schottky) model. Non-monotonic radial distributions of excitation rates, metastable densities, and plasma density have been observed in our simulations at pR > 6 Torr cm. The predicted off-axis plasma density peak in the dynamic regime has never been observed in experiments so far. We hope our results stimulate further experimental studies of the AC positive column. The kinetic analysis could help uncover new physics even for such a well-known plasma object as a positive column in noble gases.

Physics↗

Experimental Characterization of High-Surface Area Thermal Energy Storage

There is growing interest in energy storage technologies due to the expansion of renewable energy sources that are inherently intermittent and the increasing frequency of extreme weather events that disturb the power grid. Power consumption in buildings makes up approximately 76% of all electricity usage on the grid and is primarily used for thermal applications such as space conditioning, hot water, and cooking. This makes thermal energy storage (TES) an ideal solution for many of these applications. Many TES technologies rely on latent energy storage, which utilizes the melting/solidification of phase change materials (PCM) to store energy. Typically, TES designs suffer from low power density due to their low inherent thermal conductivity. This limitation makes the deployment of TES in active applications difficult as the ease of access to energy is essential for effective use. Common routes for improving power density include high thermal conductivity additives or extended features such as fins that increase cost. This study presents an alternative approach to improving performance through increasing the overall surface area to volume ratio of the device, to increase the available area for convection to occur between the working fluid and PCM. In the study a commercial PCM was selected with a transition temperature ideal for space heating applications. The heat exchanger design utilizes a unique application of triply periodic minimal surfaces (TPMS) for macro-encapsulation of the PCM. The use of TPMS for heat exchangers has been growing in interest due to their high-surface area to volume ratios, which were previously unmanufacturable until the development of additive manufacturing. A modular system was designed and manufactured with a stereolithography resin printing system that is then backfilled with PCM. An experiment test set-up is designed to test the charge and discharge performance of the thermal storage using a conditioned air stream. The pressure drop of the design is tested across a variety of flow rates. When compared to existing experimental data within literature, there is excellent agreement based on the Reynolds number at similar hydraulic diameters. Several inlet temperatures are tested at consistent temperature differences from the phase change temperature for both charging and discharging. Additionally, the volumetric flow rate is varied for each temperature set point. It was found that increasing flow rate had diminishing returns in reducing the overall charge time of the TES. The temperature delta from the melting temperature was the primary contributor to the change in average heat flux with limited variation in average heat transfer rate between charging and discharging at similar inlet temperatures and flow rates. The TPMS heat exchanger design has a high air-side pressure drop but it provides high heat transfer rates. This helps maintain a high outlet temperature during discharge, which is important to thermal comfort applications. The design, manufacturing, and experimental characterization of the TES device will be presented as part of this study.

25 ENERGY STORAGE↗

A Review of Nanocarbon-Based Anode Materials for Lithium-Ion Batteries

Renewable and non-renewable energy harvesting and its storage are important components of our everyday economic processes. Lithium-ion batteries (LIBs), with their rechargeable features, high open-circuit voltage, and potential large energy capacities, are one of the ideal alternatives for addressing that endeavor. Despite their widespread use, improving LIBs’ performance, such as increasing energy density demand, stability, and safety, remains a significant problem. The anode is an important component in LIBs and determines battery performance. To achieve high-performance batteries, anode subsystems must have a high capacity for ion intercalation/adsorption, high efficiency during charging and discharging operations, minimal reactivity to the electrolyte, excellent cyclability, and non-toxic operation. Group IV elements (Si, Ge, and Sn), transition-metal oxides, nitrides, sulfides, and transition-metal carbonates have all been tested as LIB anode materials. However, these materials have low rate capability due to weak conductivity, dismal cyclability, and fast capacity fading owing to large volume expansion and severe electrode collapse during the cycle operations. Contrarily, carbon nanostructures (1D, 2D, and 3D) have the potential to be employed as anode materials for LIBs due to their large buffer space and Li-ion conductivity. However, their capacity is limited. Blending these two material types to create a conductive and flexible carbon supporting nanocomposite framework as an anode material for LIBs is regarded as one of the most beneficial techniques for improving stability, conductivity, and capacity. This review begins with a quick overview of LIB operations and performance measurement indexes. It then examines the recently reported synthesis methods of carbon-based nanostructured materials and the effects of their properties on high-performance anode materials for LIBs. These include composites made of 1D, 2D, and 3D nanocarbon structures and much higher Li storage-capacity nanostructured compounds (metals, transitional metal oxides, transition-metal sulfides, and other inorganic materials). The strategies employed to improve anode performance by leveraging the intrinsic features of individual constituents and their structural designs are examined. The review concludes with a summary and an outlook for future advancements in this research field.

25 ENERGY STORAGE↗

The interaction lengths of energetic pions and protons in iron

The interaction lengths of pions and protons in iron have been measured using an ionization spectrometer composed of alternating layers of iron and plastic scintillator. These measurements cover an energy range from 9.3 to 18 GeV. The interaction lengths were determined by accurate statistical analyses of the experimental data using the maximum likelihood method. The dependence of the interaction length on the parameters used to define an interaction was studied, and the results reported employ parameters chosen to minimize the percentage uncertainty in the interaction length. The mean interaction length of pions was found to be approximately 20% greater than that of protons.

Crannell, H.↗

A solar thermal electric power plant for small communities

A solar power plant has been designed with a rating of 1000-kW electric and a 0.4 annual capacity factor. It was configured as a prototype for plants in the 1000 to 10,000-kWe size range for application to small communities or industrial users either grid-connected or isolated from a utility grid. A small central receiver was selected for solar energy collection after being compared with alternative distributed collectors. Further trade studies resulted in the selection of Hitec (heat transfer salt composed of 53 percent KNO3, 40 percent NaNO2, 7 percent NaNO3) as both the receiver coolant and the sensible heat thermal stroage medium and the steam Rankine cycle for power conversion. The plant is configured with road-transportable units to accommodate remote sites and minimize site assembly requirements. Results of the analyses indicate that busbar energy costs are competitive with diesel-electric plants in certain situations, e.g., off-grid, remote regions with high insolation. Sensitivity of energy costs to plant power rating and system capacity factor are given.

Holl, R. J.↗

Multi-Convertor Configurable Simulator for Dynamic Radioisotope Power Systems

This paper presents the multi-convertor configurable simulator (MCCS) that can emulate piston/displacer dynamics and power outputs of various types of free-piston Stirling convertors developed at NASA GRC, including Technical Demonstration Convertor (TDC), Advanced Stirling Convertor (ASC), Flexure Isotope Stirling Convertor (FISC), Sunpower Robust Stirling Convertor (SRSC), and P2A. The MCCS can emulate up to four convertors, instead of two convertors in state-of-the-art Stirling simulators, and the maximum power output for each convertor is 1kW. Furthermore, hardware and software changes required to switch between convertors are minimized for easy conversion. A hardware-in-loop (HIL) system is used to easily switch between convertors by updating linearized modeling parameters in software. Also, switched-mode AC power supplies are used to generate wide ranges of voltage and current to emulate different types of Stirling convertors without replacing AC power supplies. Finally, the inductors emulating the linear alternator, which is the only hardware change needed for conversion, are modularized in alternator boxes to enable easy replacement of the inductors. These two features—easy conversion and capability of emulating up to four 1kW-convertors—will enable the validation tests of multi-convertor controller (MCC) concepts that are being developed by APL, the Dynamic Radioisotope Power System (DRPS) generator, and other controller developments for current and future DRPS flight projects. Finally, the MCCS is configured to demonstrate emulation of four FISCs and the outputs of the MCCS are compared with experimental data from the actual FISC.

Free-Piston Stirling Convertor Controller↗

Crystal Structure and Properties of Layered Pnictides BaCuSi2Pn3 (Pn = P, As)

Two novel layered compounds BaCuSi 2 Pn 3 (Pn = P, As) adopting new structure types are reported. As revealed by single-crystal X-ray diffraction, both compounds are composed of unique Cu–Si–Pn layers featuring CuPn 3 and Si 2 Pn 6 structural motifs found in other archetypal pnictide materials. The stacking of the isostructural Cu–Si–Pn layers is different for phosphide and arsenide compounds. Synthesis from elements aided by in situ synchrotron powder X-ray diffraction resulted in the obtainment of bulk powders with a minimized amount of admixtures. Experimentally measured physical properties of BaCuSi 2 As 3 unexpectedly showed metal-like behavior at temperatures above 15 K, despite the fact that density functional theory calculations predict a small band gap of 0.4 eV. BaCuSi 2 As 3 exhibits ultralow thermal conductivity, which can be explained by the combination of a layered crystal structure with alternating covalent and ionic bonding, which feature rattling of Cu atoms similar to that in tetrahedrites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

Second-order Møller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions, thermochemistry, and dative bonding in transition metal complexes. This divergence problem has reignited interest in Brillouin-Wigner perturbation theory (BWPT), which is regular at all orders but lacks size consistency and extensivity, severely limiting its application to chemistry. In this work, we propose an alternative partitioning of the Hamiltonian that leads to a regular BWPT perturbation series that, through the second order, is size-extensive, size-consistent (provided its Hartree–Fock reference is also), and orbital invariant. Here, our second-order size-consistent Brillouin-Wigner (BW-s2) approach can describe the exact dissociation limit of H 2 in a minimal basis set, regardless of the spin polarization of the reference orbitals. More broadly, we find that BW-s2 offers improvements relative to MP2 for covalent bond breaking, noncovalent interaction energies, and metal/organic reaction energies, although rivaling coupled-cluster with single and double substitutions for thermochemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Logical Process Calculus

This paper presents the Logical Process Calculus (LPC), a formalism that supports heterogeneous system specifications containing both operational and declarative subspecifications. Syntactically, LPC extends Milner's Calculus of Communicating Systems with operators from the alternation-free linear-time mu-calculus (LT(mu)). Semantically, LPC is equipped with a behavioral preorder that generalizes Hennessy's and DeNicola's must-testing preorder as well as LT(mu's) satisfaction relation, while being compositional for all LPC operators. From a technical point of view, the new calculus is distinguished by the inclusion of: (1) both minimal and maximal fixed-point operators and (2) an unimple-mentability predicate on process terms, which tags inconsistent specifications. The utility of LPC is demonstrated by means of an example highlighting the benefits of heterogeneous system specification.

Cleaveland, Rance↗

Pros, Cons, and Alternatives to Weight Based Cost Estimating

Many cost estimating tools use weight as a major parameter in projecting the cost. This is often combined with modifying factors such as complexity, technical maturity of design, environment of operation, etc. to increase the fidelity of the estimate. For a set of conceptual designs, all meeting the same requirements, increased weight can be a major driver in increased cost. However, once a design is fixed, increased weight generally decreases cost, while decreased weight generally increases cost - and the relationship is not linear. Alternative approaches to estimating cost without using weight (except perhaps for materials costs) have been attempted to try to produce a tool usable throughout the design process - from concept studies through development. This paper will address the pros and cons of using weight based models for cost estimating, using liquid rocket engines as the example. It will then examine approaches that minimize the imp~ct of weight based cost estimating. The Rocket Engine- Cost Model (RECM) is an attribute based model developed internally by Pratt & Whitney Rocketdyne for NASA. RECM will be presented primarily to show a successful method to use design and programmatic parameters instead of weight to estimate both design and development costs and production costs. An operations model developed by KSC, the Launch and Landing Effects Ground Operations model (LLEGO), will also be discussed.

Joyner, Claude R.↗

An alternate approach for low cost space cells

Silicon solar cells manufactured for the terrestrial market are examined as a potential low cost option for low earth orbit (LEO) space flight use. The results of simulated space environmental testing of representative samples are reported and discussed. It is shown that although the terrestrial cells are compatible with most space use requirements significant deficiencies still exist. Cell modifications are discussed which would enhance the space applicability of the various cells examined. In most cases these are expected to be of minimal cost impact. Concern for contact/interconnector designs capable of surviving 30,000 thermal cycles (corresponding to five years in LEO) however, needs to be resolved for the large area terrestrial devices.

Stella, P. M.↗

Spontaneous assembly of hierarchical phases

We report the grand promise of self-assembly is the creation of target nanostructures through spontaneous molecular organization, a process that is — in principle — simpler and more scalable than laborious top-down nanofabrication methods. Yet self-assembly faces a fundamental challenge: the structures that form thermodynamically tend to minimize surface area and maximize symmetry; the most readily-accessible structures are thus quite simple. Block copolymer (BCP) self-assembly, for example, takes advantage of the chemical incompatibility along a polymer backbone to drive local phase separation; frustrated assembly leads to a nanoscale morphology whose unit cell is dictated by chain architecture. Canonical BCPs (linear chains with two blocks) form alternating lamellae and hexagonally-packed cylinders in a straightforward manner; but more exotic phases require additional control, for example directing the assembly using external forces, such as shear or chemical templates. An elegant alternative is to use synthetic methods to design more sophisticated chain architectures, which may give rise to new morphologies. An outstanding challenge is to achieve morphological control without undue synthetic burden. Sun et al. now report in Nature Nanotechnology the design and synthesis of novel triblock copolymers that give rise to structural order at multiple length scales, thereby forming complex and hierarchical nanoscale phases.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Sail GTS ground system analysis: Avionics system engineering

A comparison of two different concepts for the guidance, navigation and control test set signal ground system is presented. The first is a concept utilizing a ground plate to which crew station, avionics racks, electrical power distribution system, master electrical common connection assembly and marshall mated elements system grounds are connected by 4/0 welding cable. An alternate approach has an aluminum sheet interconnecting the signal ground reference points between the crew station and avionics racks. The comparison analysis quantifies the differences between the two concepts in terms of dc resistance, ac resistance and inductive reactance. These parameters are figures of merit for ground system conductors in that the system with the lowest impedance is the most effective in minimizing noise voltage. Although the welding cable system is probably adequate, the aluminum sheet system provides a higher probability of a successful system design.

Lawton, R. M.↗