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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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Given the difficulty and the time pressure of solving unit commitment problems, near -optimal solutions (those with 0.1 or 0.001% optimality gaps) are often used in practice. The choice in which of the near -optimal solutions is used, however, is random. We investigate the impact of solution choice on the revenues obtained by generator owners across a variety of pricing schemes and problem instances.
Significance Increasing global population, urbanization, and climate change pose tremendous constraints on water availability. While membrane processes offer attractive, energy-efficient options, transformative advances in membrane technology are needed to enable reuse of poor-quality waters from diverse sources. This work brings fundamental understanding of solute–surface interactions to membrane phenomena, including selectivity and fouling. Molecular simulations reveal limitations of traditional predictive measures of solute–surface partitioning, suggesting alternative thermodynamic signatures for solute binding that highlight the contextual nature of hydrophobicity. An inverse design algorithm provides a tool to pattern membrane nanoscale chemistry to optimize solute affinity and selectivity. This work demonstrates how simulations can inform practical materials design for sustainable water treatment and, more broadly, many technologies involving water-mediated solute–surface interactions.
This project aims to develop and enhance a low-cost, highly scalable control solution for Small and Medium-Sized Commercial Buildings (SMCB), assess the business potential at multiple sites, and perform commercialization efforts. The technology can be applied to any buildings served by multiple units, with the benefits being greatest for open-spaced buildings, such as banks, retail stores, restaurants, and factories. This project aims to develop an affordable control solution for: 1) SMCB grid responsiveness, 2) reduction of GHG by changing unit operations, 3) greater reduction in utility costs, and 4) rapid adoption in the marketplace. The proposed technology will be built on a previously developed and demonstrated MPC solution. The minimal sensor requirement and less need of control expertise are the unique feature of the algorithm that leads to low capital and maintenance costs, and short installation and implementation time. These attributes contribute to low capital and maintenance costs, as well as a short installation and implementation time. However, these advantages come with a trade-off: increased difficulties and unreliability when applying traditional modeling and MPC control approaches due to limited information. This final report describes the modeling approaches developed and tested to overcome these challenges. It begins by outlining the modeling challenge posed by minimal sensor requirements, then delves into the proposed modeling approaches, which primarily involve system identification. Finally, preliminary test results for a simulation case study are presented.
The article describes the solutions near Lagrange's circular collinear configuration in the planar problem of three bodies with three finite masses. The article begins with a detailed review of the properties of Lagrange's collinear solution. Lagrange's quintic equation is derived and several expressions are given for the angular velocity of the rotating frame. The equations of motion are then linearized near the circular collinear solution, and the characteristic equation is also derived in detail. The different types of roots and their corresponding solutions are discussed. The special case of two equal outer masses receives special attention, as well as the special case of two small outer masses. Finally, the fundamental family of periodic solutions is extended by numerical integration all the way up to and past a binary collision orbit. The stability and the bifurcations of this family are briefly enumerated.
We present a study of the lithium nickel manganese cobalt oxide (LiNi 0.6 Mn 0.2 Co 0.2 O 2 , NMC622) cathode-electrolyte interphase (CEI) during galvanostatic charging and discharging using in situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) methods to investigate the voltage dependent electrolyte solution structure changes at the interface, transition metal (TM) redox chemistry, and cathode/electrolyte interfacial layer evolution. Furthermore, our in situ cell design provides both reliable electrochemical device testing and strong FTIR vibrational absorption signals near the cathode surface. Specifically, advanced spectral analysis elucidates changes of near-surface Li+ ion (de)solvation by solvent molecules during galvanostatic cycling. Moreover, cathode metal-oxygen vibrational absorptions, sensitive to TM redox behaviors and subsequent local structural variations, were correlated to cathode de-lithiation (and lithiation) and electrolyte solution structure changes. In addition, we have detected the formation and evolution of a CEI surface layer on the NMC622 cathode that contributes to the cell's capacity fade.
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Solution processing of flexible perovskite solar cells (f-PSCs) provides an avenue for scalable, high-throughput printing of lightweight, scalable, and cost-effective flexible solar cells. However, the deposition of fully solution-processed metal oxide charge transport layers on perovskites has been limited by solvent incompatibilities and high processing temperatures for metal oxide nanoparticles. In this study, we present high-performance, inverted f-PSCs from the direct deposition of yttrium doped SnO 2 nanoparticles functionalized with acetate on top of perovskite as an ink in anhydrous ethanol via blade coating. Yttrium doping improved device performance by improving the charge extraction leading with a decreased series resistance leading to improvements in the open-circuit voltage and fill factor. Furthermore, the champion power conversion efficiency for 0.1 cm 2 devices increased from 14.3% for undoped SnO 2 to 18.2% with 2% Y:SnO 2 doping, which is unprecedented for f-PSCs on ITO-PET substrate employing SnO 2 as an ETL.
The interdiction defense (ID) problem solves a defender-attacker-defender model where the defender and attacker share the same set of components to harden and target. Here, we build upon the best response intersection (BRI) algorithm by developing the BRI with suboptimal solutions (BRI-SS) algorithm to solve the ID problem. The BRI-SS algorithm utilizes off-the-shelf optimization solvers that return suboptimal solutions at no additional computation cost. We derive novel cuts from suboptimal solutions, reducing the number of iterations required for the algorithm to converge while maintaining optimality guarantees. We also present a heuristic that utilizes all obtained suboptimal solutions to select the next defense to evaluate at each iteration. We perform computational experiments applied to power grid interdiction on standard test cases. Our results demonstrate that the BRI-SS algorithm consistently outperforms the BRI algorithm across all test cases.
Electrolyte solutions play a crucial role in rechargeable lithium batteries. Driven by an ever-increasing demand for better batteries, more and more stringent performance requirements are being asked of electrolytes. This demand to achieve electrolytes beyond the state-of-the-art has driven an increasing number of publications over the past decade. Nevertheless, a detailed description of electrolyte preparation is frequently missing when reporting new electrolytes for batteries, creating a barrier for others to reproduce important findings. In addition, false or misleading information in a paper may result from unintentional inaccuracies during the electrolyte preparation process. This article highlights important factors for the reliable and reproducible preparation of non-aqueous electrolyte solutions for lithium batteries, with the aim of encouraging researchers to follow more rigorous reporting standards.
X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a recently developed GW-Bethe-Salpeter equation approach, based on configurations modeled by path-integral molecular dynamics with the deep-learning technique. The neural network is trained on ab initio data obtained with strongly constrained and appropriately normed density functional theory. The observed changes in the XAS features of the NaCl solution, compared to those of pure water, are in good agreement between experimental and theoretical results. We provided detailed explanations for these spectral changes that occur when NaCl is solvated in pure water. Specifically, the presence of solvating ion pairs leads to localization of electron-hole excitons. As a result, our theoretical XAS results support the theory that the effects of the solvating ions on the H-bond network are mainly confined within the first hydration shell of ions, however beyond the shell the arrangement of water molecules remains to be comparable to that observed in pure water.
Semiconductor crystals such as Hg(1-x)CD(x)Te grown by unidirectional solidification Bridgmann method have shown compositional segregations in both the axial and radial directions. Due to the wide separation between the liquidus and the solidus of its pseudobinary phase diagram, there is a diffusion layer of higher HgTe content built up in the melt near the melt-solid interface which gives a solute concentration gradient in the axial direction. The value of effective diffusion coefficient calculated from fitting of the data to 1D model varies with Hg(1-x)Cd(x)Te growth conditions. This indicates that the growth condition of the Hg(1-x)Cd(x)Te is not purely diffusion controlled. Because of the higher thermal conductivity in the melt than that in the crystal in the growth system, there is a thermal leakage through the fused silica crucible wall near the melt-solid interface. This gives a thermal gradient in the radial direction. Hart, and Thorpe, Hutt and Soulsby have shown that under such conditon a fluid will become convectively unstable as a result of different diffusitivities of temperature and solute. It is quite important to understand the effects of this thermosolute convection on the compositonal segregation in both axial and radial directions in the unidirectionally solidified crystals under various gravitational directions. To reach this goal, we start with a simplified problem to study the effects of thermal-solutal convection on the temperature and solutal fields under various gravitional orientations. We begin by reviewing model governing equations.
Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential.
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"Water-in-salt " electrolyte (WISE) series have been studied for lithium-ion batteries and supercapacitor applications, but so far, most of the focus has been on the LiTFSI salt-based systems. Herein, we used small-angle X-ray scattering/wide-angle X-ray scattering (SAXS/WAXS) and molecular dynamics (MD) simulation to investigate the solvation structure of a series of lithium salts with four different symmetric anions: (bis(fluoro sulfonyl)imide (FSI), bis(trifluoromethane sulfonyl)imide (TFSI), bis(pentafluoroethane sulfonyl) imide (BETI) and bis(nonafluorobutane sulfonyl)imide (BNTI)), which have similar parent structures but different lengths of the fluorocarbon chains. Two competing structures were found in the four lithium salts aqueous solutions: anion solvated structure and anion network. The anion network plays a crucial role in obtaining a stable and enlarged electrochemical window. The d spacing of the anion solvated structure follows a linear correlation with the number of carbons in the fluorocarbon chains and an exponential correlation with the concentrations. Further, we also observed that the transition from one structure to another is predominantly controlled by the salt volume fraction for all imide-based aqueous solutions. This work provides a systematic study of the atomistic scale structures of a series of imide-based lithium salt aqueous solutions that could extend the knowledge of WIS electrolytes.
The mobility of rare earth elements (REE) can be predicted in aqueous fluids using geochemical modeling but the accuracy of these models strongly depends on the availability of robust thermodynamic properties for the REE aqueous species. The REE 3+ aqua ions are important in the derivation of the formation constants of all the major REE complexes including the chloride, sulfate, and fluoride species which predominate in many hydrothermal-magmatic systems. However, the thermodynamic properties of the REE 3+ aqua ions are still commonly derived from the Helgeson-Kirkham-Flowers (HKF) equation of state parameters tabulated several decades ago. The standard state thermodynamic properties at reference conditions (25 °C and 1bar) and their extrapolations to high temperature need to be verified, if not revised, based on hydrothermal experiments. In this study, the enthalpy of solution was measured for synthetic Nd hydroxide from 25 to 150 ºC to retrieve the standard partial molal thermodynamic properties of Nd 3+ as a function of temperature. The experiments were conducted in aqueous perchloric acid based solutions with starting pH of 2 and varying ionic strength (0.01 to 0.09 mol/kg NaClO 4 ). The standard partial molal enthalpy of formation (Δ f H°) of Nd 3+ derived from the experimental study displays differences of up to 10 kJ/mol compared to the enthalpy values derived from the HKF equation of state in the studied temperature range. These inaccuracies are resolved by adjusting the standard partial molal Gibbs energy of formation (Δ f G°) of Nd 3+ at 25 °C and 1 bar from -672.0 to -679.7 kJ/mol. The heat capacity function (C p °) derived between 25 and 150 ºC can be described by: C p ° = a 0 + a 1 ·T + a 2 ·T -2 , with a 0 = 1256, a 1 = -2.68, a 2 = -55.56·10 6 and T in Kelvin. A set of recommended thermodynamic properties is provided for the Nd 3+ aqua ions and corrections are provided for the chloride and fluoride species to remain internally consistent with the experimentally derived properties. These results allow predicting accurately the solubility of monazite between 25 and 300 ºC. Before these corrections, the properties for the Nd 3+ aqua ions derived from the HKF parameters resulted in up to ~1.5 orders of magnitude lower monazite solubility than determined experimentally. Here, a revision of the REE +3 aqua ions properties is necessary to accurately predict the mobility of REE in hydrothermal acidic solutions.
Abstract not provided
CuAl 2 O 4 is a ternary oxide spinel with Cu 2+ ions (s = 1/2) primarily populating the A-site diamond sublattice. The compound is reported to display evidence of spin glass behavior but possess a non-frozen magnetic ground state below the transition temperature. On the other hand, the spinel CuGa 2 O 4 displays spin glass behavior at ~ 2.5 K with Cu 2+ ions more readily tending to the B-site pyrochlore sublattice. Therefore, we investigate the magnetic and structural properties of the solid solution CuAl 2(1-x) Ga 2x O 4 examining the evolution of the magnetic behavior as Al 3+ is replaced with a much larger Ga 3+ ion. Our results show that the Cu 2+ ions tend to migrate from tetrahedral to octahedral sites as the Ga 3+ ion concentration increases, resulting in a concomitant change in the glassy magnetic properties of the solution. Results indicate glassy behavior for much of the solution with a general trend towards decreasing magnetic frustration as the Cu 2+ ion shifts to the B-site. However, the x = 0.1 and 0.2 members of the system do not show glassy behavior down to our measurement limit (1.9 K) suggesting a delayed spin glass transition. We suggest that these two members are additional candidates for investigation to access highly frustrated exotic quantum states.
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