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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Size Effects in the Thermal Conductivity of Amorphous Polymers

Manipulating thermal conductivity through nanoengineering is of critical importance to advance technologies, such as soft robotics, artificial skin, wearable electronics, batteries, thermal insulation, and thermoelectrics. Here, by examining amorphous polymers, including polystyrene, polypropylene, polyethylene, and ethylene vinyl alcohol, using molecular dynamics simulations, we find that the thermal conductivities of amorphous polymers can be reduced below their amorphous limit by size effects. Size-dependent thermal transport in amorphous materials is decomposed into crystalline, crystalline-to-amorphous, and amorphous regimes. In the amorphous regime, the mean free path of propagating heat carriers can range from tens of nanometers to more than 100 nm, contributing 16%–36% of the total thermal conductivity. A two-channel model that combines no size effect (i.e., difusons and locons) and size effect (i.e., propagons) is proposed to account for size-dependent thermal conductivity. We also find that the presence of charged molecules in polymers can significantly affect the thermal conductivity and its size effects due to electrostatic interactions. Overall, this work provides insights into the thermal conductivity of amorphous polymers that will have a broad impact on the nano- and chemical engineering of polymers for various energy-related applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Preface for the special topic collection commemorating the career of Charles S. Fadley

This Special Topic Collection in the Journal of Vacuum Science and Technology A has been compiled to celebrate the exceptional contributions of Professor Charles S. Fadley to the fields of photoelectron spectroscopy and surface and interface science. The five reviews and 22 articles contained in this collection cover important challenges, new developments, and current understanding in these fields.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Hybrid Organic Inorganic Perovskites: Physical Properties and Applications (in 4 Volumes)

This four-volume handbook gives a state-of-the-art overview of hybrid organic inorganic perovskites, both two dimensional (2D) and three dimensional (3D), from synthesis and characterization and simulation to optoelectronic devices (such as solar cells and light emitting diodes), spintronics devices and catalysis application. The editors, coming from academia and national laboratory, are known for their didactic skills as well as their technical expertise. Coordinating the efforts of 30 expert authors in 21 chapters, they construct the story of hybrid perovskite structural and optical properties, electronic and spintronic response, laser action, and catalysis from varied viewpoints: materials science, chemical engineering, and energy engineering. The four volumes are arranged according to the focus material properties. Volume 1 is focused on the material physical properties including structure, deposition characteristic and the structure of the electronic bands and excitons of these compounds. Volume 2 covers the hybrid perovskite optical properties including the ultrafast optical response, photoluminescence and laser action. Volume 3 contains the spin response of these compounds including application such as spin valves, photogalvanic effect, and magnetic response of light emitting diodes and solar cell devices. Finally, and highly relevant to tomorrow's energy challenges, volume 4 is focused on the physics and device properties of the most relevant applications of the hybrid perovskites, namely photovoltaic solar cells. The text contains many high-quality colorful illustrations and examples, as well as thousands of up-to-date references to peer-reviewed articles, reports and websites for further reading. This comprehensive and well-written handbook is a must-have reference for universities, research groups and companies working with the hybrid organic inorganic perovskites.

applications↗
DOE OSTI2024

A set of test problems for nonlinear optimization

The software is a set of test problems for nonlinear optimization algorithms, including subroutines such as linear algebra routines and automatic differentiation algorithms. The test problems come from chemical engineering open literature, and describe optimization tasks related to the design and operation of processes such as carbon capture, Hydrogen production, heat exchange, and distillation.

Parker, Robert↗
DOE OSTI2021

Sensitivity Analysis of Particle-In-Cell Modeling Parameters in Settling Bed, Bubbling Fluidized Bed and Circulating Fluidized Bed

The objective of the work presented is to perform a preliminary sensitivity analysis of particle-in-cell (PIC) model parameters when applied to settling bed, bubbling fluidized bed, and circulating fluidized bed simulations. These examples correspond to widely different flow conditions commonly seen in chemical engineering applications. Simulations were performed using the PIC method in the open-source software Multiphase Flow with Interphase eXchanges (MFiX) developed by the National Energy Technology Laboratory (NETL). As part of the non-intrusive uncertainty quantification (UQ) analysis, simulation campaigns were generated using Nodeworks. Sampling locations or settings for PIC model parameters were determined using the Latin Hypercube method. Response surfaces were created using radial basis functions (RBF), and Sobol’ indices were estimated to quantify the influence of model parameters on the quantities of interest (QoI). This study marks a first step towards systematically determining optimal ranges for model parameters used in MFiX-PIC. Based on limited experience, it is expected that these values would depend strongly on flow conditions. Given the complexity of the multiphase flow systems under analysis, a non-intrusive UQ based approach is used to identify the most influential parameters in each case. This prior knowledge will help in proposing an effective design of experiments (DoE) and determine optimal parameters through techniques such as deterministic or Bayesian calibration, which will be pursued in the future.

42 ENGINEERING↗
DOE OSTI2021

Center for direct catalytic conversion of biomass to biofuels (Final Technical Report)

Lignocellulosic biomass has only one-third the energy density of crude oil and lacks petroleum’s versatility as a feedstock for fuels and chemicals. Since 2009, the Center for direct Catalytic Conversion of Biomass to Biofuels (C3Bio) has recognized the potential of chemical catalysis and fast-pyrolysis to overcome such limitations by transforming the main components of biomass (cellulose, xylan, and lignin) from grasses and trees directly to liquid hydrocarbons and aromatic co-products. In 2014, C3Bio proposed to develop critical systems-level understanding of how biomass structural complexity at molecular, nanoscale, and mesoscale levels impacts the yields and selectivities of desired products from catalytic and pyrolytic transformations. Our long-term goal was to gain unprecedented control of effective routing of carbon: we aimed to specify both the structures within, and the reaction products from, lignocellulosic biomass. Enabled by the EFRC high-risk, high-reward approach to grand challenge science, our interdisciplinary team of plant biologists, chemists, and chemical engineers disrupted the conventional paradigm of the cellulosic biorefinery into a new future of “no carbon left behind” - the full utilization of carbon from plant cell walls in energy-dense fuels.

09 BIOMASS FUELS↗
DOE OSTI2022

5th International Conference on Plant Synthetic Biology, Bioengineering, and Biotechnology (Final Technical Report)

The 5th International Conference on Plant Synthetic Biology, Bioengineering, and Biotechnology will be held virtually from November 15 to 17, 2021. The meeting is organized by the American Institute of Chemical Engineers (AIChE), which has an excellent and long-standing record convening scientific conferences and events. This conference has been held annually since 2016 and it is expected to as successful as previous conferences. The planned sessions featured BER-relevant topics including mew technologies, bioenergy, bioproducts and materials, plant metabolic engineering, crops for future climates, and biosafety. The event brought together scientists and engineers from universities, industry, and government working in all aspects of plant synthetic biology, plant bioengineering and plant biotechnology. The conference provided a forum for leading scientists to interact with new investigators and students and engage in discussions on the latest scientific advances and technology developments in plant synthetic biology and genome engineering. The organizing committee and meeting participants include diverse members of the BER research community.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

CRADA Number NFE1706843 with SkyNano LLC (CRADA Final Report)

Cooperative Research and Development Agreement (CRADA) NFE-17-06843 between Oak Ridge National Laboratory (ORNL) and SkyNano LLC focused on studying and developing a better fundamental understanding of SkyNano’s technology to capture and convert CO 2 into solid carbon nanostructures, including carbon nanotubes (CNTs), using electrochemistry at elevated temperatures in molten salts. The project focused on developing a fundamental scientific understanding of how electrochemistry influences the dynamic catalytic processes that drive the formation of CNTs on electrodes, while developing synthesis and processing technology relevant to implementation of the technology – including chemical engineering to aid in recapturing the lithium carbonate electrolyte essential to the process, and the modeling and testing of systems with the required thermal management at practical scales.

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

Computational Theory Applied to Nanostructures (Final Report)

Within the nanoscale, phenomena occur that are characteristic of neither the atomic limit, nor the macroscopic limit. In particular, properties that are intensive at the macroscopic scale become size dependent at the nanoscale. These phenomena can have direct consequence for understanding and characterizing materials used in electronic, optical, and micro-mechanical applications related to energy science and technologies. To capitalize properly on predicting and understanding such phenomena in this nano regime, a deeper understanding of the quantum properties of materials will be required. The objective of our research program was to advance the field in computational modeling, analysis and understanding of materials at the nano scale, both in terms of dimensionality and quantum confinement. We employed a multidisciplinary approach, drawing from physics, materials science, chemical engineering and computer science. This research will provide new knowledge, computational techniques, and provide high-potential links across all these disciplines. Over sixty papers were published during the period in question. Ten of the papers were published in high impact journals such as Nano Letters, Nature Communications and Physical Review Letters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Scaling hyporheic nitrogen cycling in large river alluvial aquifers

Research Element 1: Denitrification is a difficult flux to measure when fluxes are low and when the ecosystem is difficult to sample. These attributes describe Nyack floodplain, a large gravel-bedded aquifer adjacent to the Middle Fork Flathead River. Given that denitrification is simply respiration with nitrate as a terminal electron acceptor, we reasoned that N 2 production should negatively covary with oxygen respiration so long that oxygen is available. We sampled 16 wells 8 times throughout a year and analyzed these water samples on a membrane-inlet mass spectrometer for N 2 :Ar and O 2 . We fit multilevel models to N 2 :Ar as a function of dissolved oxygen. Within wells, there was no relationship between O 2 and N 2 :Ar. Among wells N 2 :Ar increased as O 2 declined. Based on the slope of this relationship, ~ -0.07, and estimated oxygen respiration in Nyack derived from prior studies, a possible range for denitrification is 0-8 mmol m -2 d -1 corresponding to a turnover rate for nitrate of 0-0.2/d. This estimated turnover rate is in the lower 20% of rates measured in the LINX 2 study, yet shows that even in a low nitrate (0.005 mmol/L) aquifer denitrification can be a substantial sink for dissolved N. Research Element 3 and 4: We developed a new theoretical approach to describe the relationship between water inflow, water outflow, and water age in porous media control volumes under dynamic flow conditions. Our approach had three distinct steps. First we described the application of well-established equations borrowed from Chemical Engineering to describe water age distributions in the hyporheic zone under steady state conditions. We published the associated results in the scientific journal PLOS ONE. Second, we developed a new theory ("flow spans") to describe how predicted steady-state water age distributions will respond to time varying imbalances in hyporheic discharge and recharge. Finally, we developed a proof-of-concept simulation model based on the new theory and used the model to examine the effects of flow regulation on a simulated river with characteristics representative of western U.S. montane rivers with expansive hyporheic zones.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Rational Design of Electrocatalysts for Maximizing CO2 Electrolysis Performance

This virtual invited talk in the session " Electrocatalysis and Energy”) at the International Conference on Catalysis Science and Chemical Engineering (CatScience 2024) will briefly overview diverse research areas of NETL to advance energy and environmental sustainability along with carbon management to achieve net zero emissions by 2050. Subsequently, the talk will primarily discuss how rational design of novel electrocatalysts would maximize the CO2 conversion in different cell configurations.

Nguyen Phan, Thuy Duong↗
DOE OSTI2024

Highly Efficient Regeneration Module for Carbon Capture Systems in NGCC Applications

The objective of this project is to design, fabricate, and test a highly efficient regeneration module capable of providing an ultra-lean absorption solution that is required for capturing CO 2 from dilute sources at 95% or better efficiency. By integrating this advanced regenerator module with SRI International’s Mixed Salt Process (MSP) absorption modules, SRI expects to demonstrate significant progress toward a reduction in cost of capture versus the DOE reference natural gas combined cycle (NGCC) plant with carbon capture. SRI designed, built, and tested an advanced stripper to enhance the performance of SRI’s MSP for CO 2 capture – a transformational ammonia-based solvent technology – for natural gas (NG) power sources. The testing of the advanced stripper for MSP was conducted at an SRI site using a simulated flue gas stream equivalent to about 10 kWe. The research work included modeling of the advanced stripper and integrating it with the MSP absorbers; studying the strategies for producing very highly alkaline lean solvent with minimized emissions; operating the stripper with advanced heat integration to improve process efficiencies; and collecting critically important data for a detailed techno-economic analysis (TEA). The project tasks were designed to address concerns relating to scale-up and integration of the technology to NG power plants—more specifically, to maximize the carbon capture efficiency achievable with MSP and identify pathways to achieve higher capture efficiencies and ultimately zero net carbon emissions. SRI teamed up with a process modeling company (OLI Systems), a process and chemical engineering company (Trimeric Corporation), and a cost-sharing commercial partner (Baker-Hughes – a leading multinational company that designs, manufactures, and services transformative energy technologies) to execute the project. The research findings will accelerate the MSP development and pave the way for the technology to reach the DOE’s goal, and ultimately commercialization of the MSP technology for low-cost CO 2 capture from NGCC flue gas and other dilute CO 2 sources.

03 NATURAL GAS↗
DOE OSTI2025

Ensuring High-Purity Liquid Argon for the LBNF FDC: Collaborative Cryogenics Research Between UNICAMP and Fermilab

Ensuring High-Purity Liquid Argon for the LBNF FDC: Collaborative Cryogenics Research Between UNICAMP and Fermilab R. Doubnik1, M. Adamowski1, F. de M. Blaszczyk1, A. Hahn1, D. Montanari1, R. Mrowca1, Z. West1, C. Adriano2, T. P.M. Alegre2, D. Correia2, A. A. B. Machado2, E. Segreto2, R. G. Gonçalves3, E. M. Assaf6, J. M. Assaf3, D. Cardoso3, M. B. Fontes4, H. Da Motta4, D. Noriler5, P. J. G. Pagliuso2. 1 Fermi National Accelerator Laboratory, PO Box 500, Batavia IL 60510, United States. 2 “Gleb Wataghin” Institute of Physics, UNICAMP, Campinas-SP, 13083-859, Brazil. 3 CPqMAE - Research Center on Advanced Materials and Energy, Federal University of São Carlos (UFSCar), São Carlos, 13565-905, Brazil. 4 The Brazilian Center for Research in Physics (CBPF), Rio de Janeiro-RJ, 22290-180, Brazil. 5 School of Chemical Engineering, UNICAMP, Campinas-SP, 13083-859, Brazil. 6 São Carlos Institute of Chemistry, University of São Paulo, São Carlos-SP, 13566-590, Brazil. Email: rdoubnik@fnal.gov Abstract. The Long-Baseline Neutrino Facility (LBNF) located at the Sanford Underground Research Facility (SURF) in Lead, South Dakota, hosts the Deep Underground Neutrino Experiment (DUNE). This experiment employs cryostats containing nearly 70,000 metric tons of high-purity liquid argon (LAr). Ensuring LAr purity is critical for achieving the required electron lifetime, which directly impacts the experiment’s signal-to-noise ratio. The Horizontal Drift (HD) detector demands an electron lifetime exceeding 3 ms within its 3.5 m drift, equivalent to less than 100 parts-per-trillion (ppt) Oxygen contamination, while the Vertical Drift (VD) detector requires over 6 ms electron lifetime within its 6.0 m drift, corresponding to less than 50 ppt Oxygen contamination. To mitigate Nitrogen (N2) quenching of scintillation light, N2 contamination must remain below 1 ppm, as higher levels can result in up to a 20 % loss of light. The Brazil State University of Campinas (UNICAMP) significantly contributes to LBNF FDC through the development of argon purification and regeneration systems for HD and VD cryostats. UNICAMP designed and constructed the Purification Liquid Argon Cryostat (PuLArC), a small-scale test facility holding approximately 90 liters of LAr. Tests using PuLArC demonstrated that 1.2 kg of Li-FAU zeolite could reduce N₂ contamination from 20-50 ppm to 0.1-1.0 ppm within 1-2 hours. Tests at Fermilab’s Iceberg cryostat (2,596 liters) confirmed scalability, with 3 kg of Li-FAU reducing N₂ contamination from ~5 ppm to <1 ppm over 96 hours cycles without active circulation. This presentation will detail the research methods, test setups, and results, showcasing the potential of Li-FAU as an alternative to Molecular Sieve 4A for large-scale LAr systems. This advancement enhances DUNE's precision and demonstrates the impact of international collaboration on cryogenic research.

Doubnik, Roza [Fermilab]↗
DOE OSTI2024

Oak Ridge National Laboratory Neutron Spin Echo Beamline on NB-2

Neutron Spin Echo (NSE) spectroscopy uniquely measures the Q-dependence of slow relaxation dynamics, and having such a machine at HFIR will advance polarized neutron spectroscopy and promote the study of biophysical and energy materials using neutrons. The 2018 Instrument Advisory Board (IAB) advises Neutron Sciences Directorate, ORNL to upgrade the cold neutron delivery system at HFIR, addressing geometrical challenges in neutron transfer from the bright cold source. This is being optimized now: the entrance to the guide system is moving closer to the source, and more guides are being added. However, there are still significant challenges to making the cold flux at the sample world-class. With the proposed guide system, NB-2 can deliver more than 10 6 polarized neutrons per cm 2 /sec below 8Å, and probably 10Å with further optimization. With no potential for running user experiments with neutrons longer than 15Å, the utility of such a machine for biological studies is limited. However, there is a large demand for this class of spectrometer in materials science, chemical engineering, and nanotechnology. Workshops held over the past decade and the three-source vision have highlighted the community's need for a low-angle, high-energy resolution spectrometer at HFIR. A detailed design study of this spectrometer is needed, focusing on optimizing the neutron delivery system for SANS-type studies. This neutron spectrometer would complement studies already performed on both SNSNSE and BASIS by overlapping and extend the dynamic range accessible, while acknowledging the proposed machine, EXPANSE, at the Second Target Station. Two technologies currently exist for such a spectrometer: traditional DC solenoids like those on BL-15 at SNS and IN15 at the ILL, and RF-flipper-based machines similar to RESEDA at FRMII. Either instrument would satisfy the scientific justification. However, there are strong business and scientific cases to utilize the thermal flux, the resonant expertise developed at ORNL, and the potential to utilize an entangled beam of neutrons to probe quantum matter by adopting the neutron resonant spin-echo configuration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

On the Feasibility of Geophysical Methods for CO 2 Monitoring in the North Dakota CarbonSAFE Project

Conference presentation at American Institute of Chemical Engineers (AIChE) Annual Meeting, Phoenix, AZ, November 13–18, 2022. An analysis of rock physics crossplots and diagnostic models suggests that the baseline seismic data may be sensitive to changes in lithology and porosity of the Broom Creek Formation and that these changes may be detectable by prestack seismic inversion.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

North Dakota CarbonSAFE - A Success Story

Conference presentation at American Institute of Chemical Engineers (AIChE) Annual Meeting, Phoenix, AZ, November 13–18, 2022. The EERC and the project team leveraged North Dakota’s Class VI primacy status to prepare and submit successful applications for two storage facility permits and associated monitoring and UIC Class VI injection wells. The applications and their supporting documents were prepared in accordance with the North Dakota Century Code and the North Dakota Administrative Code and show the effectiveness of working with a state that has been granted Class VI primacy.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

CarbonSAFE North Dakota – Early Successes

Conference presentation for American Institute of Chemical Engineers (AIChE) Annual Meeting, Boston, MA and virtual, November 5–11 and 15–19, 2021. As part of the U.S. Department of Energy’s (DOE’s) CarbonSAFE program, the Energy & Environmental Research Center (EERC) is conducting commercial-scale site characterization and permitting of up to two geologic horizons for the geologic storage of anthropogenic CO2 emissions. These storage horizons would collectively and permanently store nearly 4 million metric tons (MMt) of CO2 per year captured as part of Minnkota Power Cooperative’s (Minnkota’s) Project Tundra. Minnkota’s ambitious initiative to build the world’s largest postcombustion carbon capture and storage facility in central North Dakota demonstrates the existence of a business case for carbon capture, and storage (CCS).

20 FOSSIL-FUELED POWER PLANTS↗