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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Optimal Design and Operation of Intensified Absorbers with 3D-Printed Packing for Solvent-Based CO 2 Capture

Many potential solvent-based carbon capture processes suffer from a high heat of absorption of CO 2 that adversely affects the thermodynamic driving force. While interstage coolers are often used for removing a portion of the generated heat by removing the solvent or a portion of the solvent from a stage and cooling and returning it back to the absorber, they can be placed only at discrete locations in the tower. This work investigates intensified absorbers with 3D-printed packing that includes an internal cooler and therefore can be potentially used for maximizing the operational efficiency of the absorbers for CO 2 capture. The intensified absorber is modeled by using a generic, first-principles, equation-oriented absorber column model. Since the placement of these intensified packings would cause a loss of area/volume used for mass transfer, optimization of the proposed intensified absorber is performed by optimally selecting the locations at which to place these devices and designing them such that the trade-off due to the addition of the heat removal area and the resulting loss in the mass transfer area is accounted for. Results show that optimally placed and designed intensified packings can lead to a significant increase in the capture efficiency of the process in comparison to a similar column with no internal cooling. It is also observed that by optimally placing and designing intensified packings, the lean solvent flow rate to the absorber can be decreased, and the CO 2 lean loading can be increased while still maintaining the same capture efficiency. These process changes can lead to a substantial reduction in the cost of capture.

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

Improved Fast Randomized Iteration Approach to Full Configuration Interaction

In this work, we present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method’s performance for Ne, H 2 O, and N 2 . The initiator approximation, originally developed for full configuration interaction quantum Monte Carlo, significantly reduces statistical error in FCI-FRI when few samples are used in compression operations, enabling its application to larger chemical systems. The semistochastic extension, which involves exactly preserving a fixed subset of elements in each compression, improves statistical efficiency in some cases but reduces it in others. We also developed a new approach to sampling excitations that yields consistent improvements in statistical efficiency and reductions in computational cost. We discuss possible strategies based on our findings for improving the performance of stochastic quantum chemistry methods more generally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Recycling Silicon Bottom Cells from End-of-Life Perovskite–Silicon Tandem Solar Cells

Perovskite-silicon tandem cells have shown much higher efficiencies than the single junction cells, which promises further reduction of energy cost from photovoltaics. Due to the protection by perovskites, silicon subcells in perovskite-silicon tandem cells may last much longer than they are designed for single junction devices. Here we report recycling silicon bottom cells from end-of-life perovskite-silicon tandem solar cells which further reduce their cost and enhance the sustainability. We demonstrate that silicon bottom cells can be recycled from end-oflife tandem cells by thermal delamination and chemical cleaning processes. The optoelectronic properties of silicon bottom cells were shown largely unchanged at the end-of-life tandem cells. The tandem cells refurbished from recycled silicon bottom cells show comparable efficiencies with those fabricated from fresh ones.

14 SOLAR ENERGY↗
DOE OSTI2020

Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

There are three essential problems in computational relativistic chemistry: Electrons moving at relativistic speeds, close lying states, and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems with one or two of these issues. However, there is a significant class of molecules in which all the three effects are present. These are the heavier transition metal compounds, lanthanides, and actinides with open d or f shells. For such systems, sufficiently accurate numerical methods are not available, which hinders the application of theoretical chemistry in this field. In this paper, we combine two numerical methods in order to address this challenging class of molecules. These are the relativistic versions of coupled cluster methods and the density matrix renormalization group (DMRG) method. To the best of our knowledge, this is the first relativistic implementation of the coupled cluster method externally corrected by DMRG. The method brings a significant reduction of computational costs as we demonstrate on the system of TlH, AsH, and SbH.

Brandejs, Jan (ORCID:0000000221073095)↗
DOE OSTI2020

A cleanroom in a glovebox

The exploration of new materials, novel quantum phases, and devices requires ways to prepare cleaner samples with smaller feature sizes. Initially, this meant the use of a cleanroom that limits the amount and size of dust particles. However, many materials are highly sensitive to oxygen and water in the air. Furthermore, the ever-increasing demand for a quantum workforce, trained and able to use the equipment for creating and characterizing materials, calls for a dramatic reduction in the cost to create and operate such facilities. To this end, we present our cleanroom-in-a-glovebox, a system that allows for the fabrication and characterization of devices in an inert argon atmosphere. Additionally, we demonstrate the ability to perform a wide range of characterization as well as fabrication steps, without the need for a dedicated room, all in an argon environment. Finally, we discuss the custom-built antechamber attached to the back of the glovebox. This antechamber allows the glovebox to interface with ultra-high vacuum equipment such as molecular-beam epitaxy and scanning tunneling microscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Growth, sintering, and chemical states of Co supported on reducible CeO 2 (111) thin films: The effects of the metal coverage and the nature of the support

The growth, sintering, and interaction of cobalt with ceria were studied under ultrahigh vacuum conditions by vapor-deposition of Co onto well-defined CeOx(111) (1.5 < x < 2) thin films grown on Ru(0001). Charge transfer from Co to ceria occurs upon deposition of Co on CeO 1.96 and partially reduced CeO 1.83 at 300 K. X-ray photoelectron spectroscopy studies show that Co is oxidized to Co 2+ species at the cost of the reduction of Ce 4+ to Ce 3+ , at a lesser extent on reduced ceria. Co 2+ is the predominant species on CeO 1.96 at low Co coverages (e.g., ≤0.20 ML). The ratio of metallic Co/Co 2+ increases with the increase in the Co coverage. However, both metallic Co and Co 2+ species are present on CeO 1.83 even at low Co coverages with metallic Co as the major species. Scanning tunneling microscopy results demonstrate that Co tends to wet the CeO 1.96 surface at very low Co coverages at room temperature forming one-atomic layer high structures of Co–O–Ce. The increase in the Co coverage can cause the particle growth into three-dimensional structures. The formation of slightly flatter Co particles was observed on reduced CeO 1.83 . In comparison with other transition metals including Ni, Rh, Pt, and Au, our studies demonstrate that Co on ceria exhibits a smaller particle size and higher thermal stability, likely arising from strong metal–support interactions. The formed particles upon Co deposition at 300 K are present on the ceria surface after heating to 1000 K. The Co–ceria interface can be tuned by varying the Co metal coverage, the annealing temperature, and the nature of the ceria surface.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The 2020 photovoltaic technologies roadmap

Over the past decade, the global cumulative installed photovoltaic (PV) capacity has grown exponentially, reaching 591 GW in 2019. Rapid progress was driven in large part by improvements in solar cell and module efficiencies, reduction in manufacturing costs and the realization of levelized costs of electricity that are now generally less than other energy sources and approaching similar costs with storage included. Given this success, it is a particularly fitting time to assess the state of the photovoltaics field and the technology milestones that must be achieved to maximize future impact and forward momentum. This roadmap outlines the critical areas of development in all of the major PV conversion technologies, advances needed to enable terawatt-scale PV installation, and cross-cutting topics on reliability, characterization, and applications. Each perspective provides a status update, summarizes the limiting immediate and long-term technical challenges and highlights breakthroughs that are needed to address them. In total, this roadmap is intended to guide researchers, funding agencies and industry in identifying the areas of development that will have the most impact on PV technology in the upcoming years.

14 SOLAR ENERGY↗
DOE OSTI2023

Metagenomic Methods for Addressing NASA's Planetary Protection Policy Requirements on Future Missions: A Workshop Report

Molecular biology methods and technologies have advanced substantially over the past decade. These new molecular methods should be incorporated among the standard tools of planetary protection (PP) and could be validated for incorporation by 2026. To address the feasibility of applying modern molecular techniques to such an application, NASA conducted a technology workshop with private industry partners, academics, and government agency stakeholders, along with NASA staff and contractors. The technical discussions and presentations of the Multi-Mission Metagenomics Technology Development Workshop focused on modernizing and supplementing the current PP assays. The goals of the workshop were to assess the state of metagenomics and other advanced molecular techniques in the context of providing a validated framework to supplement the bacterial endospore-based NASA Standard Assay and to identify knowledge and technology gaps. In particular, workshop participants were tasked with discussing metagenomics as a stand-alone technology to provide rapid and comprehensive analysis of total nucleic acids and viable microorganisms on spacecraft surfaces, thereby allowing for the development of tailored and cost-effective microbial reduction plans for each hardware item on a spacecraft. Workshop participants recommended metagenomics approaches as the only data source that can adequately feed into quantitative microbial risk assessment models for evaluating the risk of forward (exploring extraterrestrial planet) and back (Earth harmful biological) contamination. Participants were unanimous that a metagenomics workflow, in tandem with rapid targeted quantitative (digital) PCR, represents a revolutionary advance over existing methods for the assessment of microbial bioburden on spacecraft surfaces. The workshop highlighted low biomass sampling, reagent contamination, and inconsistent bioinformatics data analysis as key areas for technology development. Finally, it was concluded that implementing metagenomics as an additional workflow for addressing concerns of NASA's robotic mission will represent a dramatic improvement in technology advancement for PP and will benefit future missions where mission success is affected by backward and forward contamination.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Skyrme pseudopotentials at next-to-next-to-leading order: Construction of local densities and first symmetry-breaking calculations

There is an ongoing quest to improve on the spectroscopic quality of nuclear energy density functionals (EDFs) of the Skyrme type through extensions of its traditional form. One direction for such activities is the inclusion of terms of higher order in gradients in the EDF. We report on exploratory symmetry-breaking calculations performed for an extension of the Skyrme EDF that includes central terms with four gradients at next-to-next-to-leading order (N2LO) and for which the high-quality parametrization SN2LO1 has been constructed recently. Up to now, the investigation of such functionals with higher-order terms was limited to infinite matter and spherically symmetric configurations of singly and doubly magic nuclei. We address here nuclei and phenomena that require us to consider axial and nonaxial deformation, both for reflection-symmetric and also reflection-asymmetric shapes, as well as the breaking of time-reversal invariance. Achieving these calculations demanded a number of formal developments. These all resulted from the formulation of the N2LO EDF requiring the introduction of new local densities with additional gradients that are not present in the EDF at NLO. Their choice is not unique, but can differ in the way the gradients are coupled. While designing a numerical implementation of N2LO EDFs in Cartesian three-dimensional coordinate-space representation, we have developed a novel definition and a new unifying notation for normal and pair densities that contain gradients at arbitrary order. Besides having mnemonic advantages, the new notation allows for the easy identification of redundancies and reducibilities in a given set of local densities, and the new definition makes it straightforward to construct densities that automatically adopt the symmetries of the many-body state they are constructed from. The resulting scheme resolves several issues with some of the choices that have been made for local densities in the past, in particular when breaking time-reversal symmetry. Guided by general practical considerations, we propose an alternative form of the N2LO contribution to the Skyrme EDF that is built from a different set of densities. It has exactly the same physics content, but is much more efficient to handle in formal discussions and, compared to the original formulation, leads to a substantial reduction of computational cost and memory requirements in deformed codes. As representative examples for the performance of SN2LO1, we have chosen the ground states of even-even Kr and Nd isotopes, the fission barrier of 240 Pu as well as the superdeformed rotational band of 194 Hg. Overall, for the nuclei and phenomena studied here, the SN2LO1 parametrization does not yet present a systematic improvement over standard NLO parametrizations. This finding calls for improved fit protocols that better discriminate between NLO and N2LO terms and better exploit the unique features of the additional degrees of freedom offered by the latter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Exponential Improvements in the Simulation of Lattice Gauge Theories Using Near-Optimal Techniques

We report a first-of-its-kind analysis on post-Trotter simulation of U(1), SU(2), and SU(3) lattice gauge theories including fermions in arbitrary spatial dimension. We provide explicit circuit constructions as well as T-gate counts and logical qubit counts for Hamiltonian simulation. We find a reduction of up to 25 orders of magnitude in space-time volume over Trotter methods for simulations of non-Abelian lattice gauge theories relevant to the standard model. This improvement results from our algorithm having polynomial scaling with the number of colors in the gauge theory, achieved by utilizing oracle constructions relying on the sparsity of physical operators, in contrast to the exponential scaling seen in state-of-the-art Trotter methods, which employ explicit mappings onto Pauli operators. Our work demonstrates that the use of advanced algorithmic techniques leads to dramatic reductions in the cost of simulating fundamental interactions, bringing it in step with resources required for first-principles quantum simulation of chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Optimal Managed Fast-Charging Model for Electric Vehicle Fleets with High Utilization and Multiple Charge-Acceptance Curves

A predictive control/scheduling optimization model is proposed for managed charging of an electric vehicle (EV) fleet - under time-of-use energy and demand prices, high vehicle utilization frequency (short dwell times), multiple charge- acceptance curves (configurable charging rates), and flexible vehicle demand. This context is particularly relevant for flight schools (small electric aircraft) or other commercial facilities where an EV fleet performs multiple operating and fast-charging sessions on the same day. The proposed model performs both the operational and charging scheduling of the vehicles, which is not typically done for residential managed charging and significantly increases problem complexity. The problem is formulated as a MILP model and a case study of a small fast-charging station is presented. Results demonstrate a significant reduction in operating cost, mainly from peak shaving during high demand price periods, achieved by coordinating the operation of different vehicles, chargers and charging rates.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2020

Grid Integration of Small-Scale Photovoltaic Systems in Secondary Distribution Network—A Review

The relative share of renewable energy, specifically the solar photovoltaic (PV), is increasing exponentially in the world electric energy sector. This is a cumulative result of reduction in the cost of solar panels, improvement in the panel efficiency, and advancement in the associated power electronics. Among different types of PV plants, installation of small-scale rooftop PV is growing rapidly due to direct end-user benefits and lucrative governmental incentives. There are various standards developed in regards to grid integration of PVs and other distributed generations (DGs). Different power converter topologies are developed to interface the PV panel with the utility grid. To keep up with the stringent regulations imposed by the standards, various control strategies and grid synchronization methods have been developed. This review article amalgamates and summarizes all of the aforementioned aspects of a grid-integrated PV system including various standards, power stage architectures, grid synchronization methods, operation under extreme events, and control methodologies, pertaining to small-scale PV plants. This article will help freshman researchers to gain some familiarity with the topic and introduce them to some of the key issues encountered in this field.

14 SOLAR ENERGY↗
DOE OSTI2020

Analytical Study to Use the Excess Digester Gas of Wastewater Treatment Plants

This study presents an analytical method that can be used to enhance the power production rate and the energy-saving at wastewater treatment plants. The digester used at wastewater treatment plants produces digester gas by anaerobic digestion, with which biofuel production can be achieved. Biofuels can be used to meet some of the energy requirements of the wastewater treatment facility through combined heat and power (CHP) gas engines (cogeneration). Using micro gas turbine (MGT), a CHP technology can be introduced in wastewater treatment plants (WWTPs). The combination of MGTs and absorption chillers is a promising technology as it produces electricity, heating, and cooling simultaneously. The study demonstrated how the waste heat of MGTs could be used to drive absorption chillers. In this analytical study, a detailed technical and economic analysis is provided on the trigeneration system, i.e., the integration of MGTs and absorption chillers driven by waste digester gas of the wastewater treatment plants. It can meet the heating and cooling demands of the plants, which promote the reduction of utility costs. The technology presented is also useful for other thermal energy users.

09 BIOMASS FUELS↗
DOE OSTI2026

Energy Impact of Radiative Cooling Paints in Warehouses Under Various United States Climates

Although radiative cooling research is widely found in the literature, no comprehensive study has yet been conducted on the impact of novel radiant cooling (>0.91 reflectance) on the energy efficiency of warehouses. Here, in this work, we develop three building models based on a Department of Energy prototype warehouse model using trnsys, representing a typical warehouse with a black roof, a typical warehouse with a white roof, and a warehouse with novel radiative cooling (RC) paint on its roof. These models are run for 15 different cities, each representative of a different ASHRAE climate zone, to better understand the impact of RC in many different climates. It was found that an RC-coated roof in a warehouse could reduce the building's annual heating, ventilation, and air conditioning (HVAC) loads by up to 14.11 kWh/m 2 of the roof area compared to a black roof, resulting in a maximum reduction in energy costs of 0.55 $\$$/m 2 or $\$$2646/year for a large 4835 m 2 warehouse. Similarly, replacing the typical white roof coating with an RC coating could reduce the warehouse's energy consumption by up to 8.17 kWh/ m 2 of roof area, thus reducing energy costs by as much as 0.29 $\$$/m 2 or $\$$1386/year for a 4835 m 2 warehouse. In addition, applying RC paint to an unconditioned warehouse could reduce the building's ASHRAE Standard 55 indoor temperature exceedance by up to 1330 h/year compared to a black roof and up to 532 h/year compared to a white roof.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

The effect of enrofloxacin on enteric Escherichia coli : Fitting a mathematical model to in vivo data

Antimicrobial drugs administered systemically may cause the emergence and dissemination of antimicrobial resistance among enteric bacteria. To develop logical, research-based recommendations for food animal veterinarians, we must understand how to maximize antimicrobial drug efficacy while minimizing risk of antimicrobial resistance. Our objective is to evaluate the effect of two approved dosing regimens of enrofloxacin (a single high dose or three low doses) on Escherichia coli in cattle. We look specifically at bacteria above and below the epidemiological cutoff (ECOFF), above which the bacteria are likely to have an acquired or mutational resistance to enrofloxacin. We developed a differential equation model for the antimicrobial drug concentrations in plasma and colon, and bacteria populations in the feces. The model was fit to animal data of drug concentrations in the plasma and colon obtained using ultrafiltration probes. Fecal E. coli counts and minimum inhibitory concentrations were measured for the week after receiving the antimicrobial drug. We predict that the antimicrobial susceptibility of the bacteria above the ECOFF pre-treatment strongly affects the composition of the bacteria following treatment. Faster removal of the antimicrobial drugs from the colon throughout the study leads to improved clearance of bacteria above the ECOFF in the low dose regimen. If we assume a fitness cost is associated with bacteria above the ECOFF, the increased fitness costs leads to reduction of bacteria above the ECOFF in the low dose study. These results suggest the initial E. coli susceptibility is a strong indicator of how steers respond to antimicrobial drug treatment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Maximizing the Proppant Carrying and Viscoelastic Properties of the Bakken Hypersaline-Produced Water with High-Viscosity Friction Reducers for Sustainable Applications

Summary The development and production of unconventional reservoirs, such as the Bakken Formation, have become a resolved mystery for operators in North America since the arrival and advancement of horizontal drilling and hydraulic fracturing technologies. As a result, unconventional reservoir assets became the central focus of the oil and gas industry at the state, national, and global levels. The produced water from these activities in the Bakken Formation have high salt contents (110,000–350,000 ppm) total dissolve solids (TDS) and can pose significant challenges to the environment if not treated. Deep injection into disposal wells is the routine method used to get rid of the Bakken produced water. However, there have been some concerns that unrestrained injections, in addition to polluting the groundwater, could potentially lead to seismic activities either at the time of injection or in the near future. To diminish the environmental impacts that may be associated with induced seismicity, including the reduction of the costs of water acquisition, the produced water can be treated and reused in the hydraulic fracturing processes. Also, the treated water could be used for irrigation purposes, for power generation, and coal mining operations. The issues of waste water and residual oil high in TDS are challenges yet to be effectively addressed despite preceding research and studies on advancing produced water technologies. The goal of this study is to explore all applicable ways by which the produced water from the Bakken Formation can serve as a replacement base fluid for use with polymers like the high-viscosity friction reducers (HVFRs) to create hydraulic fracturing fluids that can be stable with reservoir conditions and also be able to minimize environmental impacts and cost of operations. Experimental investigations using the high-salinity produced water from the Bakken Formation with HVFRs were carried out. The studies included a base case that served as a bench mark for comparing the effectiveness of the other scenarios. The results indicate that the Bakken hyper-saline produced water can withstand effect of heavy metals, salinity, hardness and remain stable through different shear rates (66–330 s−1) when treated with higher dosages [4–8 gal/1,000 gal (gpt)] of HVFRs. Filtration and dilution were the only methods used on the Bakken Formation produced wate for this research

Engineering↗
DOE OSTI2020

Turbine Aero-Thermal Technologies for 65% Combined Cycle Efficiency (Phase I Final Report)

GE Power (GEP), a division of General Electric Company, performed a gas turbine technology development program that integrated Aerodynamic and Heat Transfer advances as an important and innovative step towards the DOE goal of 65% combined cycle efficiency. Improved efficiency will also contribute towards the reduction in the cost of electricity identified by the DOE for the US through reduced fuel consumption, and through lowering the capital cost of the generating equipment. It is currently predicted that the result of this project will enable 0.40~0.65 pt in combined cycle efficiency improvement. This technology will be directly applicable to gas turbines utilizing coal gasification processes where hydrogen-rich coal-derived synthesis gas is produced with natural gas being the developmental fuel.

03 NATURAL GAS↗