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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In Situ Observation of Ion Migration in a Ferroelectric Ionic Conductor Rb-KTP during Thermal Annealing

Ion exchange in Rb-doped KTiOPO 4 has facilitated significant advancements in ferroelectric domain engineering, yet understanding the underlying mechanisms remains in its infancy. We perform time-of-flight secondary ion mass spectrometry analysis on multiple periodically ion-exchanged and periodically poled Rb-doped KTiOPO 4 samples under different temperatures and annealing durations. The results are compared between annealing in air, which involved ex situ annealing before periodic poling, and vacuum annealing conducted in situ after periodic poling. The Rb + diffusion profile after periodic ion exchange forms a tooth-shaped pattern. We show that in situ annealing causes a surface pinning effect on the nonpolar face, limiting Rb + migration along the polar axis at the surface. Once the pinned layer is removed through milling, the underlying Rb + diffusion is distinctively different from the surface. Additionally, the rate of Rb + diffusion during in situ annealing is linear, while the periodic domain structures remain stable after annealing. These results contribute to understanding the ionic diffusion process in a ferroelectric ionic conductor and using ion exchange to tailor the linear and nonlinear properties of KTiOPO 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Virtual Analysis of Gas-Diffusion-Electrode CO 2 Electrolyzers

The electrochemical reduction of CO 2 (CO2R) to value-added products is an attractive technology for tackling the rising atmospheric CO 2 levels and storing intermittent renewable energy into chemical bonds. Fundamental understanding of CO 2 R has progressed significantly in recent years and is critical in the development of CO 2 R to liquid-fuel electrolyzers, where gas-diffusion electrodes (GDEs) have been shown to be key enabling architectures. Various designs have been proposed and studied in the literature to enhance overall selectivity, rates, and maximize the conversion of CO 2 , the latter of which is only now being recognized as a critical issue. In this respect, there is a need to explore the governing phenomena inherent in these architectures to enable optimization. Mathematical modeling is ideally suited to tackle and explore these multiphysics interactions and provide virtual design analysis. In this talk, we discuss modeling methodologies and physics inherent in these devices and present our recent modeling of GDEs for CO 2 reduction. Here, we specifically examine the impacts of multiphase flow and related phenomena on overall cell performance. We then explore the performance and limitations of various cell designs guided by simulation results and examine potential methods for improving water management and tuning catalyst selectivity including the use of different anion-exchange and bipolar membranes. Finally, we discuss the disparities in local environments between aqueous and GDE devices and propose strategies to reduce the gap in knowledge between the two systems.

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

Toward Accurate Adsorption Energetics on Clay Surfaces

Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on clay surfaces is crucial. In this regard computer simulations play an important role, yet the accuracy of widely used empirical force fields (FF) and density functional theory (DFT) exchange-correlation functionals is often unclear in adsorption systems dominated by weak interactions. Herein we present results from quantum Monte Carlo (QMC) for water and methanol adsorption on the prototypical clay kaolinite. To the best of our knowledge, this is the first time QMC has been used to investigate adsorption at a complex, natural surface such as a clay. As well as being valuable in their own right, the QMC benchmarks obtained provide reference data against which the performance of cheaper DFT methods can be tested. Indeed using various DFT exchange-correlation functionals yields a very broad range of adsorption energies, and it is unclear a priori which evaluation is better. QMC reveals that in the systems considered here it is essential to account for van der Waals (vdW) dispersion forces since this alters both the absolute and relative adsorption energies of water and methanol. We show, via FF simulations, that incorrect relative energies can lead to significant changes in the interfacial densities of water and methanol solutions at the kaolinite interface. Despite the clear improvements offered by the vdW-corrected and the vdW-inclusive functionals, absolute adsorption energies are often overestimated, suggesting that the treatment of vdW forces in DFT is not yet a solved problem.

Chemistry↗
NASA NTRSDate not supplied

Scaling of Liquefaction Systems and the Effects of Gravity

Recent exploration initiatives both by NASA and others have produced interest in the liquefaction of fluids produced through in-situ processes on the surfaces of the Moon and Mars. Liquefaction of fluids in cryogenic temperatures is routinely done at large scale for terrestrial uses, but these processes do not necessarily scale down in an economical or technologically feasible manner for the anticipated rates of initial Lunar or Martian production plants. To understand appropriate processes and scaling parameters, various options should be considered. A multi-center team at NASA considered multiple different refrigeration cycles and refrigeration integration methodologies as well as how these might fit into early liquefaction plants. These studies resulted in the conclusion that integrating the tubing on the storage tank wall (for both structural and heat spreading reasons), preferably the tank which will actually use the fluid, is the nearest path forward. Given that assumption on the general framework of the liquefaction system, there are several different heat transfer mechanisms to consider from a scaling perspective. These include forced convection heat removal to the refrigeration system (or cryocooler), conduction through the tank wall heat exchanger, and condensation (with some natural convection) on the inner tank wall. Analysis of these mechanisms shows that while there is some sensitivity to gravitational level, that within the bounds of current interest (Lunar and Martian applications), this sensitivity does not dominate the liquefaction application. While there will be some effect, perhaps in a limiting manner as the tanks approach some high fill level, system level testing on the Earth should suffice for the performance prediction and demonstration of liquefaction operations as applicable to Lunar and Martian applications. However, as one approaches orbital conditions, this general approach to liquefaction will not be appropriate as the scaling of the heat transfer mechanisms is not appropriate. At this point, other approaches will need to be developed and demonstrated in the micro-gravity environment.

Cryogenics↗
DOE OSTI2021

One of These Things IS Like the Other: Pursuing a New Taxonomy of Industry for Improved Energy System Modeling

Industrial processes drive the exchange of materials, energy, and currency throughout the economy. These processes are powered by electricity and direct combustion, with variation in their operation even within the same industry. This heterogeneity makes it difficult for large models, including the National Energy Modeling System (US), to project their energy use while remaining tractable. Decarbonization and ensuing changes to the energy system require changes to industrial processes while offering opportunities for process innovation, but the extent and nature of changes are difficult to model with current classification schemes and corresponding data. The North American Industrial Classification (NAICS) is an economic taxonomy of industries, but its categories are less meaningful from an energy and material flow perspective. For example, a facility that makes steel from iron ore in a blast furnace/basic oxygen furnace is categorized under the same NAICS code as a facility that makes steel from scrap in an electric arc furnace despite the scale, use of recycled scrap versus iron ore, and energy use differences in the two facility types. Exploratory analysis is performed on a large dataset used for plant-level energy assessment in order to detect clusters that can aid in better modeling of industry for energy analysis in an evolving system with breakthrough technologies.

28 EE - Advanced Manufacturing Office (EE-5A)↗
NASA NTRSDate not supplied

Management of Operations under Visual Flight Rules in UTM for Disaster Response Missions

The disaster response domain has experienced an increased focus in recent years due to the rise in number and scale of events, lessons learned from past experience, and emerging technologies that make possible a more coordinated and effective response. As part of this focus, JAXA and NASA have been collaborating on the integration of manned and unmanned aircraft in support of disaster response operations through integrated testing of their respective mission planning and optimization system (Disaster Relief Aircraft Information Sharing Network, or D-NET) and an automated UAS traffic management system (e.g., UTM). In 2018, JAXA and NASA jointly participated in a large-scale disaster drill in Japan where the integration of systems was successfully demonstrated through real-time data exchanges, visualization, and decision making as part of the coordinated airspace management of a manned helicopter in VFR conditions and unmanned small UAS operating in common areas. This work details a flight test consisting of two flights that were conducted December 2019 near the Chofu Aerodrome in Tokyo, which focused on the evaluation of pilots operating under Visual Flight Rules (VFR) communicating through D-NET and sharing intent and position information within UTM. This work contributes to defining the necessary requirements for digital coordination between manned and unmanned operations. UTM requires the use of operation volumes, which are spatial and temporal volumes that encompass UAS flight trajectories and account for technical performance errors and deviations due to disturbances (e.g., wind). A series of flights, representing different missions, used landmark-based operation volumes and conformance of the aircraft to those operation volumes were tracked within UTM. Experienced disaster response helicopter pilots provided insight on the development of the operation plans and their usability during disaster response operations. Results from the flight test supported the suggested benefits of using landmarks for planning and positional awareness and highlighted the need for future research in advanced visualization capabilities to support operations that consider both system constraints and flight deck/airspace management interaction.

disaster response↗
DOE OSTI2018

Catalytic N 2 O decomposition and reduction by NH 3 over Fe/Beta and Fe/SSZ-13 catalysts

Fe/zeolites are important N 2 O abatement catalysts, efficient in direct N 2 O decomposition and (selective) catalytic N 2 O reduction. In this study, Fe/Beta and Fe/SSZ-13 were synthesized via solution ion-exchange and used to catalyze these two reactions. Nature of the Fe species was probed with UV-vis, Mössbauer and EPR spectroscopies and H2-TPR. The characterizations collectively indicate that isolated and dinuclear Fe sites dominate in Fe/SSZ-13, whereas Fe/Beta contains higher concentrations of oligomeric Fe x O y species. H 2 -TPR results suggest that Fe-O interactions are weaker in Fe/SSZ-13, as evidenced by the lower reduction temperatures and higher extents of autoreduction during high-temperature pretreatments in inert gas. Kinetic measurements show that Fe/SSZ-13 has higher activity in catalytic N 2 O decomposition, thus demonstrating a positive correlation between activity and Fe-O binding, consistent with O 2 desorption being rate-limiting for this reaction. However, Fe/Beta was found to be more active in catalyzing N 2 O reduction by NH 3 . This indicates that larger active ensembles (i.e., oligomers) are more active for this reaction, consistent with the fact that both N 2 O and NH 3 need to be activated in this case. The authors from PNNL gratefully acknowledge the US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office for the support of this work. The research described in this paper was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle. Aiyong Wang gratefully acknowledges the China Scholarship Council for the Joint-Training Scholarship Program with the Pacific Northwest National Laboratory (PNNL). The authors from East China University of Science and Technology acknowledge National Basic Research Program of China (2013CB933200), National Natural Science Foundation of China (21577035, 21577034), Commission of Science and Technology of Shanghai Municipality (15DZ1205305) and 111 Project (B08021) for supports.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Promising Proton Conductor for Intermediate-Temperature Fuel Cells: Li 13.9 Sr 0.1 Zn(GeO 4 ) 4

Commercialization of fuel cell technologies hinges on the development of solid electrolytes of sufficient ionic conductivity at intermediate temperatures (200–600 °C). Here we report a novel proton conductor derived from Li 13.9 Sr 0.1 Zn(GeO 4 ) 4 (LSZG), demonstrating the highest protonic conductivity (0.034 S cm –1 at 600 °C) among all known proton conducting ceramics, which is much higher than those of several well-known oxygen ion conducting electrolytes (e.g., ~0.009 and 0.018 S cm –1 , respectively, for zirconia- and ceria-based oxide electrolyte at 600 °C). Interestingly, after fully replacing the mobile Li + ions by H + through proper ion exchange, the H+ conductivity increases from 0.034 to 0.048 S cm –1 at 600 °C. A simple but effective ab initio molecular dynamics simulation study suggests a unique H + /Li + transport mechanism: the proton in LSZG moves freely in the Li+ interstitial space within the 3D Li+ transport network (i.e., 4c and 4a sites, as the occupancies of the Li1 and Li 2 sites are 55% and 16%, respectively). In particular, a solid oxide fuel cell (SOFC) based on an LSZG electrolyte (~40 μm thick) demonstrates high open circuit voltage (~1.1 V) and good peak power density (377 mW cm –2 ) at 600 °C. The cell performance may be further improved if the electrode–electrolyte interface can be optimized. The new transport mechanism and excellent proton conductivity suggest that the LSZG represents an important family of electrolyte materials, which may be used as a proton-conducting membrane for intermediate-temperature SOFCs and hydrogen production or separation.

25 ENERGY STORAGE↗
DOE OSTI2025

Removal of Selenium Oxyanions from Aqueous Solutions by Ion Exchange: Equilibrium, Kinetics, and Mechanistic Modeling

Selenium (Se) is an essential micronutrient but toxic at high concentrations, posing challenges for water treatment. This study investigated the removal of selenate (SeO 4 2– ) and selenite (SeO 3 2– ) using the strong-base anion-exchange resin IRA-900, particularly in the presence of competing sulfate (SO 4 2– ). The performance of the commercially available resin IRA-900 was systematically investigated. The batch equilibrium behavior was studied in both single- and binary-component systems, and the kinetic behavior was investigated in single-component systems. Results confirmed a selectivity order of SeO 4 2– > SO 4 2– > SeO 3 2– , indicating preferential SeO 4 2– removal over competing SO 4 2– but lower affinity for SeO 3 2– . The maximum total exchange capacity was determined to be 2.04 mequiv/g. Furthermore, SeO 3 2– uptake was found to be pH-dependent, whereas SeO 4 2– uptake remained stable across a broad pH range. From a modeling perspective, the Law of Mass Action model effectively described equilibrium data, and a transport–reaction modeling framework captured removal kinetics of oxyanions including film and intraparticle diffusion. Finally, X-ray photoelectron spectroscopy confirmed ion exchange between chloride and Se oxyanions as the primary removal mechanism. These findings provide fundamental insights into the removal of Se oxyanions from aqueous solutions by ion exchange.

IRA-900↗
DOE OSTI2022

Fast and Simple Ag/Cu Ion Exchange on Cu Foil for Anode-Free Lithium-Metal Batteries

Lithium-metal batteries with zero excess lithium on the anode side paired with a fully lithiated cathode are regarded as a form of the highest energy-density configuration. Unfortunately, the continuous lithium loss over cycling from a limited amount of lithium reservoir significantly degrades the overall cell performance in the anode-free system. To mitigate the deterioration, modifying the current collector for enhanced lithium cycling is an indispensable route. Here, we apply a Ag/Cu ion exchange to precipitate micro-sized Ag particles on the Cu current collector to enhance the lithium reversibility via (de)alloying process. Further, we show a smoother morphology of lithium upon alloying, which leads to a lowered nucleation potential as well as increased average Coulombic efficiency in Li||Cu cells regardless of electrolyte formulation. The preferred lithium adsorption on Ag and AgLi over Cu is demonstrated with density functional theory calculations, which supports that Li is forming a gamma-phase alloy in the last stage rather than being deposited beneath the alloy. Lastly, this simple Cu foil modification enhances lithium reversibility and reduces its nucleation barrier, thus mitigating the capacity fade of a Cu||LiFePO 4 with reduced polarization.

25 ENERGY STORAGE↗
DOE OSTI2018

Computed Tomography Scanning and Geophysical Measurements of the Rogersville Shale from the Smith #1 Well

The computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) at the National Energy Technology Laboratory (NETL) Morgantown, West Virginia site were used to characterize a core from the Rogersville Shale. This sample was taken from a vertical well, the Jay P. Smith #1 well (47-099-1572), drilled in Wayne County, West Virginia by the Exxon Company in the Elmwood Prospect. The core is comprised primarily of the Rogersville Shale from depths of 11,135 to 11,200.5 ft. This unit is a potential Cambrian oil/gas target, making it of recent interest to multiple groups. The core was provided by the West Virginia Geologic and Economic Survey (WVGES). The primary impetus of this work is a collaboration between WVGES and NETL to characterize core from multiple wells to better understand the structure and variation of key formations in West Virginia (e.g. Crandall et al., 2018a,b). As part of this effort, bulk scans of core were obtained from the Smith #1 well. This report, and the associated scans, provide detailed datasets not typically available from unconventional shales for analysis. The resultant datasets are presented in this report, and can be accessed from NETL's Energy Data eXchange (EDX) online system using the following link: https://edx.netl.doe.gov/dataset/roger-well. All equipment and techniques used were non-destructive, enabling future examinations to be performed on these cores. None of the equipment used was suitable for direct visualization of the shale pore space, although fractures and discontinuities were detectable with the methods tested. Low resolution CT imagery with the NETL medical CT scanner was performed on the entire core. Qualitative analysis of the medical CT images, coupled with X-ray fluorescence (XRF), P-wave, and magnetic susceptibility measurements from the MSCL were useful in identifying zones of interest for more detailed analysis as well as fractured zones. The ability to quickly identify key areas for more detailed study with higher resolution will save time and resources in future studies. The combination of methods used provided a multi-scale analysis of this core and provides both a macro and micro description of the core that is relevant for many subsurface energy-related examinations that have traditionally been performed at NETL.

04 OIL SHALES AND TAR SANDS↗
NASA NTRS2009

Investigating Liquid CO2 as a Coolant for a MTSA Heat Exchanger Design

Metabolic heat regenerated Temperature Swing Adsorption (MTSA) technology is being developed for thermal and carbon dioxide (CO 2) control for a future Portable Life Support System (PLSS), as well as water recycling. CO 2 removal and rejection is accomplished by driving a sorbent through a temperature swing of approximately 210 K to 280 K . The sorbent is cooled to these sub-freezing temperatures by a Sublimating Heat Exchanger (SHX) with liquid coolant expanded to sublimation temperatures. Water is the baseline coolant available on the moon, and if used, provides a competitive solution to the current baseline PLSS schematic. Liquid CO2 (LCO2) is another non-cryogenic coolant readily available from Martian resources which can be produced and stored using relatively low power and minimal infrastructure. LCO 2 expands from high pressure liquid (~5800 kPa) to Mars ambient (0.8 kPa) to produce a gas / solid mixture at temperatures as low as 156 K. Analysis and experimental work are presented to investigate factors that drive the design of a heat exchanger to effectively use this sink. Emphasis is given to enabling efficient use of the CO 2 cooling potential and mitigation of heat exchanger clogging due to solid formation. Minimizing mass and size as well as coolant delivery are also considered. The analysis and experimental work is specifically performed in an MTSA-like application to enable higher fidelity modeling for future optimization of a SHX design. In doing so, the work also demonstrates principles and concepts so that the design can be further optimized later in integrated applications (including Lunar application where water might be a choice of coolant).

Paul, Heather L.↗
NASA NTRSDate not supplied

Completion of NASA’s Two-Year Laser Communications Relay Demonstration (LCRD) Experiment Program

The National Aeronautics and Space Administration’s (NASA) Laser Communications Relay Demonstration (LCRD) completed its two-year experiment program in June 2024. The LCRD geosynchronous payload includes two laser communications terminals interconnected via an onboard electronic switch. The payload relays data between two optical ground stations located in California and Hawaii and can also exchange data with an RF ground station in New Mexico. The addition of the Integrated LCRD Low-Earth Orbit (LEO) User Modem and Amplifier Terminal (ILLUMA-T) on the International Space Station in 2023 enabled data relay demonstrations between a laser terminal in low Earth orbit and either one of the optical ground stations or the RF ground station. The experiment program has included a variety of experiments originating within the LCRD project, NASA, and industry. The experiments have included measurements of the effects of the atmospheric optical channel (turbulence, weather) on the performance and availability of laser communications, adaptive optics characterization, demonstration of optimetrics techniques, and demonstration of Delay/Disruption Tolerant Networking (DTN). Furthermore, various future operational scenarios including robotic and exploration missions and various network service configurations have been emulated. This conference paper provides an overview and highlights of the LCRD experiment program with an emphasis on activities and results since the start of the ILLUMA-T testing in December 2023. A discussion of the expectations for the next phase of the LCRD mission, as well as how LCRD results may be applied to future applications is also included. LCRD is a joint project involving NASA Goddard Space Flight Center (GSFC), the California Institute of Technology Jet Propulsion Laboratory (JPL), and Massachusetts Institute of Technology Lincoln Laboratory (MIT LL).

Laser communications↗
NASA NTRSDate not supplied

Completion of NASA’s Two-Year Laser Communications Relay Demonstration (LCRD) Experiment Program

"The National Aeronautics and Space Administration’s (NASA) Laser Communications Relay Demonstration (LCRD) completed its two-year experiment program in June 2024. The LCRD geosynchronous payload includes two laser communications terminals interconnected via an onboard electronic switch. The payload relays data between two optical ground stations located in California and Hawaii and can also exchange data with an RF ground station in New Mexico. The addition of the Integrated LCRD Low-Earth Orbit (LEO) User Modem and Amplifier Terminal (ILLUMA-T) on the International Space Station in 2023 enabled data relay demonstrations between a laser terminal in low Earth orbit and either one of the optical ground stations or the RF ground station. The experiment program has included a variety of experiments originating within the LCRD project, NASA, and industry. The experiments have included measurements of the effects of the atmospheric optical channel (turbulence, weather) on the performance and availability of laser communications, adaptive optics characterization, demonstration of optimetrics techniques, and demonstration of Delay/Disruption Tolerant Networking (DTN). Furthermore, various future operational scenarios including robotic and exploration missions and various network service configurations have been emulated. This conference paper provides an overview and highlights of the LCRD experiment program with an emphasis on activities and results since the start of the ILLUMA-T testing in December 2023. A discussion of the expectations for the next phase of the LCRD mission, as well as how LCRD results may be applied to future applications is also included. LCRD is a joint project involving NASA Goddard Space Flight Center (GSFC), the California Institute of Technology Jet Propulsion Laboratory (JPL), and Massachusetts Institute of Technology Lincoln Laboratory (MIT LL). "

Lasercom↗
DOE OSTI2018

Tunable Polaron Distortions Control the Extent of Halide Demixing in Lead Halide Perovskites

Photoinduced phase separation in mixed halide perovskites emerges from their electro-mechanical properties and high ionic conductivities, resulting in photoinduced I$^-$ rich charge carrier traps that diminish photovoltaic performance. Whether photoinduced phase separation stems from the polycrystalline microstructure or is an intrinsic material property has been an open question. We investigate the nanoscale photoinduced behavior of single-crystal mixed Br$^-$/I$^-$ methylammonium (MA + ) lead halide perovskite (MAPb(Br x I 1- x ) 3 ) nanoplates, eliminating effects from extended structural defects. Even in these nanoplates, we find that phase separation occurs, resulting in I$^-$rich clusters that are nucleated stochastically and stabilized by polarons. Upon lowering the electron-phonon coupling strength by partially exchanging MA + for Cs + , a phase-separated steady state is not reached, nevertheless transient I$^-$ clustering still occurs. Our results, supported by multiscale modeling, demonstrate that photoinduced phase separation is an intrinsic property of mixed halide perovskites, the extent and dynamics of which depends on the electron-phonon coupling strength.

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

Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials

Understanding material responses to energy deposition from energetic charged particles is important for defect engineering, ion-beam processing, ion-beam analysis and modification, geologic aging, space exploration, and nuclear applications. As an incident ion penetrates a solid, its energy is transferred to electrons and to atomic nuclei of the solid. Much of this electronic energy deposition is subsequently transferred to the atomic structure via electron–phonon (e–ph) coupling, leading to local inelastic thermal spikes in which energy dissipation is influenced by the local environment. In addition, intense ionization can lead to high densities of localized electronic excitations in wide-bandgap materials and ceramics that can affect defect dynamics and atomic mobility. Specifically, energy exchange between electrons and atomic nuclei, along with localized electronic excitations, can lead to substantial competitive (ionization-induced annealing), additive (both electronic and nuclear energy depositions contributing to damage production), and synergistic (more damage than the sums of separate damage processes) effects. Although nonmonotonic effects of the e–ph coupling strength and athermal processes are demonstrated for pre-existing defects and residual damage during ion–solid interactions, there is limited understanding of when such electronic effects must be considered in atomic-scale models of damage production and evolution in a broad variety of materials. Complex ceramics and chemically disordered solid solution alloys with different constituent elements allow a systematic evaluation of defect dynamics and irradiation performance with increasing complexity. Current knowledge regarding tuning of bonding characteristics and chemical disorder to control atomic-level dynamics is reviewed. Although a lack of fundamental understanding obstructs the advancement of reliable predictions for ion beam material modification, it highlights challenges and opens research opportunities. Insights into the complex electronic and atomic correlations with extreme energy deposition will strengthen our ability to design materials and predict ion-irradiation-induced damage in a radiation environment, and they may pave the way to better control fundamental processes and design new material functionalities for advanced technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Development of A High Performance Cold Climate Heat Pump

The primary goals of the proposed project were to develop, test, and evaluate a high performance and cost-effective vapor compression air-source heat pump for use in cold climate regions. Vapor compression heat pumps are a proven technology, and have been used for many years to meet heating requirements for buildings in residential, commercial, and industrial applications. However, in climate regions that experience very low outdoor ambient temperatures both the heating capacity and coefficient of performance (COP) of traditional air-source vapor compression heat pumps drops dramatically with a decrease in the outdoor air temperature. The efficiency of heat pumping equipment has improved substantially over the past 20 years; however, the efficiencies of the highest rated equipment on the market are approaching practical limits that cannot be surpassed without modifications to the basic cycle and possibly the use of additional hardware. In this report, three technologies to improve the efficiency of vapor compression systems are described. These are a) vapor injected compression, b) oil flooded compression and c) hybrid flow control of the evaporator. Compressor prototypes for both, oil flooded and vapor injected compression were developed by Emerson Climate Technologies. For the oil flooded compressor, the oil injection port location was optimized and an internal oil separator was added using several design iterations. After initial testing at Emerson Climate Technologies, further testing was done at Purdue University, and compressor models were developed. These models were then integrated into a system model to determine the achievable improvement of seasonal energy efficiency (SEER) for Minneapolis (Minnesota) climate. For the oil flooded compression, a 34% improvement in seasonal energy efficiency was found while a 21% improvement in seasonal energy efficiency ratio was found for the vapor injected compression. It was found that one benefit of both tested compression technologies is a lower discharge temperature, which allows for continued operation at lower ambient temperatures. A bin analysis of the vapor injected prototype cold climate heat pump predicts a 6% improvement in HSPF for Minneapolis. This improvement is mainly a result of the increased capacity of the system for active vapor injection. For the oil flooded system, a slightly larger performance improvement is predicted, in this case mostly caused by an increase in heating COP. Based on an economic analysis of these results, the maximum additional cost of the system changes, for the Minneapolis location, are $\$430$ for the vapor injected system and $\$391$ for the oil flooded system. These estimates assume that a 3-year simple payback period is accepted by the customer. For the hybrid flow control of evaporators, a new type of balancing valve was developed together with Emerson Climate technologies to reduce the cost of the control scheme. In contrast to conventional stepper motor valves, this valve requires less cables and can be driven by a cheaper output circuit on the control board. The correct valve size was determined in a dedicated test stand in several design iterations. The performance benefits of the hybrid control of the evaporator coil were determined for clean coil conditions as well as with partial blockage of the air inlet grille and under frosting conditions. For clean coil conditions, the benefits in terms of COP and capacity are negligible. However, significant benefits were noted for severely air-maldistributed operating conditions. For the H2-test, the maximum COP improvement of 17% along with a capacity improvement of nearly 40% was observed. Overall, the hybrid control scheme leads to a significant amount of performance improvement, if the air inlet conditions to the evaporator are maldistributed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗