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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Evaluation of a Combined Drought Indicator Against Crop Yield Estimations and Simulations Over the Argentine Humid Pampas

Droughts pose serious threats to the agricultural sector, especially in rainfed-dominated agricultural regions like those in Argentina’s Humid Pampas. This region was recently impacted by slow-evolving and long-lasting droughts as well as by flash droughts, resulting in losses reaching thousands of millions of US dollars. Improvements of drought early warning systems are essential, particularly given the projected increase in drought frequency and severity over southern South America. The spatial and temporal relationship between precipitation deficits, soil moisture and vegetation health anomalies are crucial for better understanding and representation of the agricultural droughts and their impacts. In this context, the Combined Drought Indicator (CDI) considers the causal and time-lagged relationship of these three variables. The study’s objective is twofold: (1) Analyze the time-lagged response between precipitation deficits, soil moisture and satellite fAPAR anomalies; and (2) Evaluate the CDI’s capability to characterize the severity of drought events on the Humid Pampas against agricultural yield estimations and simulations, as well as agricultural emergency declarations. The correlation among the variables shows strong spatial variability. The highest Pearson correlation values (r > 0.42) are observed over parts of the Humid Pampas for time lags of 0, 10, and 20 days between the variables. Although the CDI has limitations, such as its coarse spatial resolution and monthly temporal resolution of precipitation data, it effectively tracks the progression of major drought events in the region. The CDI’s performance aligns well with estimations and simulations of soybean and corn yields, as well as official declarations of agricultural emergencies. Insights from this study also provide a basis for discussing potential improvements to the CDI. This study highlights the global and regional significance of evaluating and enhancing the CDI for effective drought monitoring, emphasizing the role of collaborative efforts for future advancements in drought early warning systems.

Combined Drought Indicator↗
DOE OSTI2019

Carbon polyaniline capacitive deionization electrodes with stable cycle life

Electrode materials for capacitive deionization (CDI), an energy efficient method for desalination, were developed in this work. Waste-tire derived carbon (TC) coated with polyaniline was used to form a carbon polymer composite (CPC). CPC was used as an electrode in CDI configurations to determine the salt adsorption capability of the material. Chemical treatment of TC with KOH led to an enhancement in surface area to 952 m 2 /g and microporosity in the sub-2-nm range. This unique microstructure is considered to be beneficial for effective ion uptake in CDI applications. The capacitance of the electrodes was further enhanced through surface coating with polyaniline, resulting in a specific capacitance of 168.2 F/g. In batch cell testing with 1.2 V applied potential, the salt adsorption capacity (SAC), measured in mg of salt adsorbed per gram of active material, in a 1500–1700 ppm KCl solution was measured at 14.2 mg/g. Scale-up of the process with ionic-membrane-assisted CDI (MCDI) led to improvement in SAC at 18.9 mg/g. Further, cycling tests revealed that the electrodes had comparable or better longevity compared to other CDI materials, retaining >92.8% charging capacity after 300 cycles. In conclusion, high adsorption capacities for other salts such as LiCl, NaCl, MgCl 2 and CaCl 2 have been found.

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

Brackish water desalination using reverse osmosis and capacitive deionization at the water-energy nexus

Here, we present a critical review of the reported performance of reverse osmosis (RO) and capacitive deionization (CDI) for brackish water (salinity < 5.0 g/L) desalination from the aspects of engineering, energy, economy and environment. We first illustrate the criteria and the key performance indicators to evaluate the performance of brackish water desalination. We then systematically summarize technological information of RO and CDI, focusing on the effect of key parameters on desalination performance, as well as energy-water efficiency, economic costs and environmental impacts (including carbon footprint). We provide in-depth discussion on the interconnectivity between desalination and energy, and the trade-off between kinetics and energetics for RO and CDI as critical factors for comparison. We also critique the results of technical-economic assessment for RO and CDI plants in the context of large-scale deployment, with focus on lifetime-oriented consideration to total costs, balance between energy efficiency and clean water production, and pretreatment/post-treatment requirements. Finally, we illustrate the challenges and opportunities for future brackish water desalination, including hybridization for energy-efficient brackish water desalination, co-removal of specific components in brackish water, and sustainable brine management with innovative utilization. Our study reveals that both RO and CDI should play important roles in water reclamation and resource recovery from brackish water, especially for inland cities or rural regions.

42 ENGINEERING↗
DOE OSTI2018

Ion selectivity in capacitive deionization with functionalized electrode: Theory and experimental validation

Capacitive deionization (CDI) is a promising technique for salt removal and may have potential for highly selective removal of ion species. In this work, we take advantage of functional groups usually used with ionic exchange resins and apply these to CDI. To this end, we functionalize activated carbon with a quaternary amines surfactant and use this surface to selectively and passively (no applied field) trap nitrate ions. We then set the cell voltage to a constant value to regenerate these electrodes, resulting in an inverted capacitive deionization (i-CDI) operation. Unlike resins, we avoid use of concentrated chemicals for regeneration. We measure the selectivity of nitrate versus chloride ions as a function of regeneration voltage and initial chloride concentration. We experimentally demonstrate up to about 6.5-fold (observable) selectivity in a cycle with a regeneration voltage of 0.4 V. We also demonstrate a novel multi-pass, air-flush i-CDI operation to selectively enrich nitrate with high water recovery. We further present a dynamic, multi-species electrosorption and equilibrium solution-to-surface chemical reaction model and validate the model with detailed measurements. Our i-CDI system exhibits higher nitrate selectivity at lower voltages; making it possible to reduce NaNO 3 concentrations from ~170 ppm to below the limit of maximum allowed values for nitrate in drinking water of about 50 ppm NaNO 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Energy-Efficient Capacitive Deionization through Electrode Modification and Process Development

Electrochemical separation technologies, such as capacitive deionization (CDI), are promising for addressing global energy and water challenges. However, there is a need to improve the performance, better understand property-performance relationships, and evaluate the longevity of CDI electrodes. This study explores the chemical modification of electrodes and the adjustment of CDI operating parameters. Results indicate that nitric acid (HNO3) conditioning of activated carbon cloth (ACC) electrodes removes metal oxides, introduces oxygen and nitrogen functionalities, and increases the specific capacitance (16% at 1 mV/s). Moreover, these changes in electrode properties positively impact device-level CDI performance. Through HNO3-conditioning of the ACC and tuning of the operational parameters, this work demonstrates higher electrosorption capacity (4.0x), greater charge efficiency (90% vs 24%), and lower energy consumption (3.8x). Despite these enhancements, limitations of the HNO 3 -conditioned ACC include decreased desorption kinetics and a 32% loss in electrosorption capacity after 200 cycles. Overall, this work provides guidance on using oxidative pretreatment via HNO 3 to modify ACC electrodes for CDI and evaluates the trade-offs associated with varying operational parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Removal and recovery of ammonia from simulated wastewater using Ti3C2Tx MXene in flow electrode capacitive deionization

Abstract Flowing electrode capacitive deionization systems (FE-CDI) have recently garnered attention because of their ability to prevent cross contamination and operate in uninterrupted cycles ad infinitum. Typically, FE-CDI electrodes suffer from low conductivity, reducing deionization performance. Utilization of higher mass loadings to combat this leads to poor rheological properties. Herein, Ti 3 C 2 T x MXene was introduced as 1 mg mL −1 slurry electrodes in an FE-CDI system for the removal and recovery of ammonia from simulated agricultural wastewater. The electrode performance was evaluated by operating the FE-CDI system with a feed solution of 500 mg L −1 NH 4 Cl running in batch mode at a constant voltage of 1.20 and −1.20 V in charging and discharging modes, respectively. Despite the low loading, Ti 3 C 2 T x flowing electrodes showed markedly improved performance, achieving 60% ion removal efficiency in a saturation time of 115 min with an adsorption capacity of 460 mg g −1 . To understand the high adsorption performance of the electrodes, physiochemical and structural analysis was done via a variety of characterization techniques such as SEM, TEM, XRD, DLS, and Raman spectroscopy. Cyclic voltammetry and galvanostatic charge/discharge profiles were obtained to evaluate the electrochemical properties of the electrodes. The system proved to be an energy-saving technology by exhibiting a charge efficiency of 58–70% while operating at an energy consumption of 0.45 kWh kg −1 . A 92% regeneration efficiency showed that the electrodes were stable and suitable for long term and scalable usage. The results demonstrate that MXenes have the potential to improve the FE-CDI process for energy-efficient removal and recovery of ammonia.

36 MATERIALS SCIENCE↗
DOE OSTI2022

2022 AI Testbed Expeditions Report

By exploiting the coherent properties of a light source, coherent diffraction imaging (CDI) is able to obtain the sample image at a nanoscale resolution using the measured diffraction pattern. Bragg Coherent Diffraction Imaging (BCDI) has become valuable for recovering the displacement and strain field of crystals, providing a valuable tool in material science and solid-state physics. X-ray ptychography is another emerging CDI technique that can produce a high-resolution image of the extended sample and has become popular in many research areas (e.g., materials science, biology, electronics, and optics characterization). CDI including BCDI and ptychography has become an established technique in Synchrotron Facilities including the Advanced Photon Source (APS) and will greatly benefit from the 100x coherent flux increase of the upcoming APS Upgrade (APSU). The current image formation process in CDI employs iterative phase retrieval algorithms, which is a time-consuming and computationally expensive process. Especially after APSU, the traditional iterative methods will not be able to match the experimental data acquisition speed. We employ deep learning (DL) approach to replace the iterative approaches, therefore allowing hundreds of times faster recovery of the object. We developed AutoPhaseNN, a DL-based approach which learns to solve the inverse problem without labeled data. Taking 3D BCDI as a representative technique, AutoPhaseNN has been demonstrated to be one hundred times faster than traditional iterative phase retrieval methods while providing comparable image quality. The current network is trained with 64 x 64 x 64 data size, to achieve higher resolution imaging, we will need to scale the network to input and train/infer 3D arrays of size 256 x 256 x 256 (today) and of size 2560x2560x2560 (APSU). However, the scalability of the network is restricted due to the memory-intensive training process. To perform the training for a 256 x 256 x 256 data size, the required memory exceeds the capacity of the current machine. In this project, we explore using Sambanova system to train the network for the direct data inversion for CDI.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Developing a Customizable Composite Drought Index for Pakistan

Pakistan has experienced intense agricultural droughts in recent years, with the southern provinces experiencing the most severe drought conditions. These prolonged dry conditions often result in failed crop production, impacting families and communities. To reduce the impacts a drought may have on a community by identifying dry conditions, drought indices are used. A customizable composite drought index (CDI) is developed to improve the spatial and temporal understanding of historical agricultural droughts that have affected Pakistan. An in depth analysis using 9 input variables will provide information regarding the most important variables for differing locations. This framework can enhance drought monitoring and forecasting systems. The performance of the CDI will be evaluated by using production data from different crops that have significant economic value in Pakistan. These crops include wheat, rice, maize, cotton and barley. The expected relationship between the CDI and crop production would be to see production decrease when the CDI decreases, an indication that crops failed due to drought. The CDI is made more precise by evaluating only agricultural areas using the months of the growing season for each specific crop. This will allow for a custom drought index to be developed based on crop type and geographic location that only uses the most important variables, while still capturing the full extent of historical drought.

Caily Schwartz↗
DOE OSTI2021

Nanoarchitectonics of Metal–Organic Frameworks for Capacitive Deionization via Controlled Pyrolyzed Approaches

Abstract Next‐generation desalination technologies are needed to meet the increasing demand for clean water. Capacitive deionization (CDI) is a thermodynamically efficient technique to treat non‐potable water with relatively low salinity. The salt removal capacity and rate of CDI are highly dependent on the electrode materials, which are preferentially porous to store ions through electrosorption and/or redox reactions. Metal–organic frameworks (MOFs) with “infinite” combinations of transition metals and organic linkers simplify the production of carbonaceous materials often with redox‐active components after pyrolysis. MOFs‐derived materials show great tunability in both compositions and structures but require further refinement to improve CDI performance. This review article summarizes recent progress in derivatives of MOFs and MOF‐like materials used as CDI electrodes, focusing on the structural and compositional material considerations as well as the processing parameters and electrode architectures of the device. Furthermore, the challenges and opportunities associated with this research area are also discussed.

Wang, Hao↗
DOE OSTI2022

Electrically regenerated ion-exchange technology: Leveraging faradaic reactions and assessing the effect of co-ion sorption

Capacitive deionization (CDI) technologies have the potential to become cost-competitive alternatives to reverse osmosis for the treatment of brackish waters. In this study, we describe our findings on the effect of co-ion sorption and faradaic side reactions on our ion exchange resin functionalized desalination electrodes which passively capture salt and reject it upon charging. This system, which we previously reported on and refer to as electrically regenerated ion exchange (ERI), avoids the use of expensive ion exchange membranes in an effort to save costs. Surprisingly, we find that, compared to a reference CDI system, ERI electrodes capture salt most effectively at low applied voltages (0.5 mg/cm 3 at 0.8 V). Both CDI and ERI systems also seem to suffer from co-ion sorption effects which negatively impact salt adsorption. However, Faradaic side reactions at higher voltages (1 V and 1.2 V) which we track via pH measurements, serve as a detriment to CDI but seem to facilitate the functionality of ERI.

42 ENGINEERING↗
DOE OSTI2017

Equilibria model for pH variations and ion adsorption in capacitive deionization electrodes

Ion adsorption and equilibrium between electrolyte and microstructure of porous electrodes are at the heart of capacitive deionization (CDI) research. Surface functional groups are among the factors which fundamentally affect adsorption characteristics of the material and hence CDI system performance in general. Current CDI-based models for surface charge are mainly based on a fixed (constant) charge density, and do not treat acid-base equilibria of electrode microstructure including so-called micropores. Here, we expand current models by coupling the modified Donnan (mD) model with weak electrolyte acid-base equilibria theory. In our model, surface charge density can vary based on equilibrium constants (pK's) of individual surface groups as well as micropore and electrolyte pH environments. In this initial paper, we consider this equilibrium in the absence of Faradaic reactions. The model shows the preferential adsorption of cations versus anions to surfaces with respectively acidic or basic surface functional groups. We introduce a new parameter we term “chemical charge efficiency” to quantify efficiency of salt removal due to surface functional groups. We validate our model using well controlled titration experiments for an activated carbon cloth (ACC), and quantify initial and final pH of solution after adding the ACC sample. We also leverage inductively coupled plasma mass spectrometry (ICP-MS) and ion chromatography (IC) to quantify the final background concentrations of individual ionic species. Our results show a very good agreement between experiments and model. The model is extendable to a wide variety of porous electrode systems and CDI systems with applied potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

High water recovery and improved thermodynamic efficiency for capacitive deionization using variable flowrate operation

Water recovery is a measure of the amount of treated water produced relative to the total amount of water processed through the system, and is an important performance metric for any desalination method. Conventional operating methods for desalination using capacitive deionization (CDI) have so far limited water recovery to be about 50%. To improve water recovery for CDI, we introduce a new operating scheme based on a variable (in time) flow rate wherein a low flow rate during discharge is used to produce a brine volume which is significantly less than the volume of diluent produced. We demonstrate experimentally and study systematically this novel variable flowrate operating scheme in the framework of both constant current and constant voltage charge-discharge modes. We show that the variable flowrate operation can increase water recovery for CDI to very high values of ~90% and can improve thermodynamic efficiency by about 2- to 3-fold compared to conventional constant flowrate operation. Importantly, this is achieved with minimal performance reductions in salt removal, energy consumption, and volume throughput. Our work highlights that water recovery can be readily improved for CDI at very minimal additional cost using simple flow control schemes.

42 ENGINEERING↗
DOE OSTI2015

Characterization of Resistances of a Capacitive Deionization System

Capacitive deionization (CDI) is a promising desalination technology, which operates at low pressure, low temperature, requires little infrastructure, and has the potential to consume less energy for brackish water desalination. However, CDI devices consume significantly more energy than the theoretical thermodynamic minimum, and this is at least partly due to resistive power dissipation. We here report our efforts to characterize electric resistances in a CDI system, with a focus on the resistance associated with the contact between current collectors and porous electrodes. We present an equivalent circuit model to describe resistive components in a CDI cell. We propose measurable figures of merit to characterize cell resistance. We also show that contact pressure between porous electrodes and current collectors can significantly reduce contact resistance. As a result, we propose and test an alternative electrical contact configuration which uses a pore-filling conductive adhesive (silver epoxy) and achieves significant reductions in contact resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Two-Dimensional Porous Electrode Model for Capacitive Deionization

Here, ion transport in porous conductive materials is of great importance in a variety of electrochemical systems including batteries and supercapacitors. We here analyze the coupling of flow and charge transport and charge capacitance in capacitive deionization (CDI). In CDI, a pair of porous carbon electrodes is employed to electrostatically retain and remove ionic species from aqueous solutions. We here develop and solve a novel unsteady two-dimensional model for capturing the ion adsorption/desorption dynamics in a flow-between CDI system. We use this model to study the complex, nonlinear coupling between electromigration, diffusion, and advection of ions. We also fabricated a laboratory-scale CDI cell which we use to measure the near-equilibrium, cumulative adsorbed salt, and electric charge as a function of applied external voltage. We use these integral measures to validate and calibrate this model. We further present a detailed computational study of the spatiotemporal adsorption/desorption dynamics under constant voltage and constant flow conditions. We show results for low (20 mM KCl) and relatively high (200 mM KCl) inlet ion concentrations and identify effects of ion starvation on desalination. We show that in both cases electromigrative transport eventually becomes negligible and diffusive ion transport reduces the desalination rate.

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

Capacitive Deionization for the Extraction and Recovery of Butyrate

Separation processes underpin chemical manufacturing, energy and fuel production, resource recovery, and water purification. Capacitive deionization (CDI) is an electrochemical separation technique based on electrosorption of charged species from an aqueous solution. This work reports the development and application of CDI for the extraction and recovery of butyrate, a carboxylate anion that is key to bioenergy production, among other applications. Electrosorption of sodium butyrate was evaluated using a bench-scale CDI system with activated carbon cloth electrodes. Applying an external potential (1.2 V) enhanced the adsorption capacity of activated carbon for butyrate by 250%. Reversible electrosorption was also demonstrated by extracting and recovering butyrate at 1.2 and 0 V, respectively. Performance metrics including butyrate adsorption and desorption capacities, adsorption and desorption rates, charge efficiency, energy consumption, and recovery are reported. Furthermore, this study also investigates the long-term operational stability of the system by cycling the cell more than 1000 times using 1.2 and 0 V for charging and discharging, respectively. Subsequent physicochemical characterization indicates increased oxygen content (from similar to 2% to >8%), decreased specific surface area (by similar to 20%), and decreased pore volume (by similar to 20%), attributed to carbon oxidation. Overall, this work informs the design of CDI for organic anion separation and recovery.

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

A comparative genomics approach identifies contact-dependent growth inhibition as a virulence determinant

Emerging evidence suggests the Pseudomonas aeruginosa accessory genome is enriched with uncharacterized virulence genes. Identification and characterization of such genes may reveal novel pathogenic mechanisms used by particularly virulent isolates. In this work, we utilized a mouse bacteremia model to quantify the virulence of 100 individual P. aeruginosa bloodstream isolates and performed whole-genome sequencing to identify accessory genomic elements correlated with increased bacterial virulence. From this work, we identified a specific contact-dependent growth inhibition (CDI) system enriched among highly virulent P. aeruginosa isolates. CDI systems contain a large exoprotein (CdiA) with a C-terminal toxin (CT) domain that can vary between different isolates within a species. Prior work has revealed that delivery of a CdiA-CT domain upon direct cell-to-cell contact can inhibit replication of a susceptible target bacterium. Aside from mediating interbacterial competition, we observed our virulence-associated CdiA-CT domain to promote toxicity against mammalian cells in culture and lethality during mouse bacteremia. Structural and functional studies revealed this CdiA-CT domain to have in vitro tRNase activity, and mutations that abrogated this tRNAse activity in vitro also attenuated virulence. Furthermore, CdiA contributed to virulence in mice even in the absence of contact-dependent signaling. Overall, our findings indicate that this P. aeruginosa CDI system functions as both an interbacterial inhibition system and a bacterial virulence factor against a mammalian host. These findings provide an impetus for continued studies into the complex role of CDI systems in P. aeruginosa pathogenesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Potential limits of capacitive deionization and membrane capacitive deionization for water electrolysis

Water electrolysis can delay the operation of capacitive deionization (CDI) and membrane CDI (MCDI). Here, we investigate the overpotential limits of CDI and MCDI (OP-MCDI) for water electrolysis and desalination performance. For sodium chloride concentrations of ~28,460 ppm, MCDI with mesoporous carbon electrodes could be operated at up to 2.4 V without water electrolysis, and the salt-adsorption capacity of the OP-MCDI system at 2.4 V was about two times greater than that of the MCDI at 1.2 V. This study offers an opportunity to extend the applicability of conventional CDI and MCDI systems for desalination of low-salinity solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Spin-orbit coupling effects on predicting defect properties with hybrid functionals: A case study in CdTe

Defect formation energies and transition levels are critical in determining doping behavior and recombination in semiconductor applications. Hybrid functionals are often used to overcome the band gap and delocalization errors of standard density-functional theory, and it is tempting to presume that the defect properties are correctly predicted once the hybrid functional mixing parameter reproduces the experimental band gap. However, pronounced spin-orbit coupling (SOC) effects can have an additional important role, which is clearly shown in this work by analyzing SOC effects originating from the Te-p orbitals in CdTe. In this work, we therefore use a hybrid functional that reproduces the experimental band gap when SOC is included, requiring a larger mixing parameter a=0.33 compared to the conventional choice of a=0.25. This hybrid functional was then used to predict defect properties, e.g., formation energy, transition level, and defect equilibrium. For defect states that do not directly involve the Te-p orbitals, such as the Cd interstitial (Cdi), we find that the effect of SOC on the defect levels can be captured by simply considering the SOC-induced band-edge shift. This is not the case for the A center (ClTe-VCd defect pair), where the localized acceptor state formed by Te-p orbitals is more directly affected by the SOC. For this defect, a mixing parameter as large as a=0.40 is required to reproduce the experimental acceptor level. Regarding the implications for photovoltaics, we suggest that the Cdi, which is the dominant compensating donor, could play an important role as a recombination center. While Cdi is usually thought of as a benign shallow donor, our predicted defect levels in the fully band-gap-corrected calculations are deep enough to raise a concern, and we propose a recombination mechanism for electron capture by Cdi.

36 MATERIALS SCIENCE↗