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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Contact-dependent growth inhibition (CDI) systems deploy a large family of polymorphic ionophoric toxins for inter-bacterial competition

Contact-dependent growth inhibition (CDI) is a widespread form of inter-bacterial competition mediated by CdiA effector proteins. CdiA is presented on the inhibitor cell surface and delivers its toxic C-terminal region (CdiA-CT) into neighboring bacteria upon contact. Inhibitor cells also produce CdiI immunity proteins, which neutralize CdiA-CT toxins to prevent auto-inhibition. Here, we describe a diverse group of CDI ionophore toxins that dissipate the transmembrane potential in target bacteria. These CdiA-CT toxins are composed of two distinct domains based on AlphaFold2 modeling. The C-terminal ionophore domains are all predicted to form five-helix bundles capable of spanning the cell membrane. The N-terminal "entry" domains are variable in structure and appear to hijack different integral membrane proteins to promote toxin assembly into the lipid bilayer. The CDI ionophores deployed by E. coli isolates partition into six major groups based on their entry domain structures. Comparative sequence analyses led to the identification of receptor proteins for ionophore toxins from groups 1 & 3 (AcrB), group 2 (SecY) and groups 4 (YciB). Using forward genetic approaches, we identify novel receptors for the group 5 and 6 ionophores. Group 5 exploits homologous putrescine import proteins encoded by puuP and plaP, and group 6 toxins recognize di/tripeptide transporters encoded by paralogous dtpA and dtpB genes. Finally, we find that the ionophore domains exhibit significant intra-group sequence variation, particularly at positions that are predicted to interact with CdiI. Accordingly, the corresponding immunity proteins are also highly polymorphic, typically sharing only ~30% sequence identity with members of the same group. Competition experiments confirm that the immunity proteins are specific for their cognate ionophores and provide no protection against other toxins from the same group. The specificity of this protein interaction network provides a mechanism for self/nonself discrimination between E. coli isolates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Frequency analysis and resonant operation for efficient capacitive deionization

Capacitive deionization (CDI) performance metrics can vary widely with operating methods. Conventional CDI operating methods such as constant current and constant voltage show advantages in either energy or salt removal performance, but not both. We here develop a theory around and experimentally demonstrate a new operation for CDI that uses sinusoidal forcing voltage (or sinusoidal current). We use a dynamic system modeling approach, and quantify the frequency response (amplitude and phase) of CDI effluent concentration. Using a wide range of operating conditions, we demonstrate that CDI can be modeled as a linear time invariant system. We validate this model with experiments, and show that a sinusoid voltage operation can simultaneously achieve high salt removal and strong energy performance, thus very likely making it superior to other conventional operating methods. Based on the underlying coupled phenomena of electrical charge (and ionic) transfer with bulk advection in CDI, we derive and validate experimentally the concept of using sinusoidal voltage forcing functions to achieve resonance-type operation for CDI. Despite the complexities of the system, we find a simple relation for the resonant time scale: the resonant time period (frequency) is proportional (inversely proportional) to the geometric mean of the flow residence time and the electrical (RC) charging time. Operation at resonance implies the optimal balance between absolute amount of salt removed (in moles) and dilution (depending on the feed volume processed), thus resulting in the maximum average concentration reduction for the desalinated water. We further develop our model to generalize the resonant time-scale operation, and provide responses for square and triangular voltage waveforms as two examples. To this end, we develop a general tool that uses Fourier analysis to construct CDI effluent dynamics for arbitrary input waveforms. Using this tool, we show that most of the salt removal (~95%) for square and triangular voltage forcing waveforms is achieved by the fundamental Fourier (sinusoidal) mode. The frequency of higher Fourier modes precludes high flow efficiency for these modes, so these modes consume additional energy for minimal additional salt removed. This deficiency of higher frequency modes further highlights the advantage of DC-offset sinusoidal forcing for CDI operation.

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

Process design tools and techno-economic analysis for capacitive deionization

Capacitive deionization (CDI) devices use cyclical electrosorption on porous electrode surfaces to achieve water desalination. Process modeling and design of CDI systems requires accurate treatment of the coupling among input electrical forcing, input flow rates, and system responses including salt removal dynamics, water recovery, energy storage, and dissipation. Techno-economic analyses of CDI further require a method to calculate and compare between a produced commodity (e.g. desalted water) versus capital and operational costs of the system. In this work, we demonstrate a new modeling and analysis tool for CDI developed as an installable Matlab program that allows direct numerical simulation of CDI dynamics and calculation of key performance and cost parameters. The program is provided for free and is used to run open-source Simulink models. The Simulink environment sends information to the program and allows for a drag and drop design space where users can connect CDI cells to relevant periphery blocks such as grid energy, battery, solar panel, waste disposal, and maintenance/labor cost streams. The program allows for simulation of arbitrary current forcing and arbitrary flow rate forcing of one or more CDI cells. We employ validated well-mixed reactor formulations together with a non-linear circuit model formulation that can accommodate a variety of electric double layer sub-models (e.g. for charge efficiency). The program includes a graphical user interface (GUI) to specify CDI plant parameters, specify operating conditions, run individual tests or parameter batch-mode simulations, and plot relevant results. The techno-economic models convert among dimensional streams of species (e.g. feed, desalted water, and brine), energy, and cost and enable a variety of economic estimates including levelized water costs.

42 ENGINEERING↗
DOE OSTI2018

High Ion-Accessible Surface Area CNT-Ultracapacitors for Groundwater Desalination

Fresh water is a vital resource for human survival, as well as a key component for a wide range of industrial and agricultural needs. However, only 0.65% of the world’s water resources are available as fresh water, and the demand on the world’s water reserves continues to rise, with the demand already beginning to outpace the supply in many areas. A water-energy nexus is being reached that requires low -cost and -energy solutions for various degrees of treated water. Public awareness of the problem has also risen, such that in a 2012 survey, 88% of Americans reported concerns about potential water shortages. Approximately two-thirds of the world’s population could suffer water shortages over the next few years. Seawater and other saline water supplies make up around 98% of the world’s accessible water. Properly treated to reduce the levels of salinity, this represents an almost unlimited supply of fresh water. The high energy requirements, capital costs, and maintenance requirements to remove salts and other unwanted compounds, however, are barriers to widespread implementation of salt-to-freshwater facilities. These facilities most commonly use reverse osmosis (RO) systems that suffer from high required pressures and failures of moving parts; additionally, these facilities consume much grid energy and require constant maintenance, leading to high capital and operational costs. The RO process also generates large volumes of highly concentrated bio-hazardous brine that is costly to safely return to the ocean. In contrast to RO, capacitive desalination or capacitive deionization (CDI) has fewer moving parts (a low-pressure pump and several valves), operates at low pressure, and does not generate large quantities of brine that are hazardous to marine life. The capacitive charge/discharge of a CDI system can be cycled almost indefinitely, and the system has low energy requirements because the capacitive discharge electrical current can be co-generated back to the system. RO must remove the water from the salt while CDI removes the salt from the water. This represents a significant difference in the number of molecules which must be moved and energy required to desalinate water. However, CDI has not seen widespread use for large- or small-scale desalination because electrode efficiency has limited the extraction rate below what is useful for most applications. Mainstream demonstrated the following successes during this SBIR program: Performance - We developed an innovative new electrode structure for the high-efficiency removal of ions from salt-contaminated water samples by CDI. Based on prototype electrochemical tests, our CDI consumes as low as 0.71 kW/m 3 of treated water (compared to 2.9 to 3.7 kW/m 3 for RO). Scalability – During Phase II, we increased the electrode size from 3.8 cm 2 single-sided electrodes to 180 cm 2 double-sided electrodes. Using larger acid baths and CVD furnace, we increased electrode fabrication capacity increased by 315 times. Scalable electrochemical CDI stack design and balance of plant – During Phase II, we demonstrated at scalable low-pressure drop stack design and balance of plant for the continuous removal of ions. Corrosion Resistance – Based on accelerated corrosion testing data, our high-quality graphitic electrodes have a significantly improved corrosion resistance. This was 20 times better corrosion resistance than our Phase I electrodes and significantly higher than typical CDI system electrodes. Flexibility –By tuning the pore size of the electrode materials, we demonstrated the removal of key target ionic contaminants, such as sodium chloride, nitrate, and phosphate salts. These ionic contaminants are common in agricultural and industrial wastewater runoff and are difficult to remove by conventional methods, which require excessive use of reagents.

Cox, Dr. Philip↗
DOE OSTI2018

Self similarities in desalination dynamics and performance using capacitive deionization

Charge transfer and mass transport are two underlying mechanisms which are coupled in desalination dynamics using capacitive deionization (CDI). We developed simple reduced-order models based on a mixed reactor volume principle which capture the coupled dynamics of CDI operation using closed-form semi-analytical and analytical solutions. We use the models to identify and explore self-similarities in the dynamics among flow rate, current, and voltage for CDI cell operation including both charging and discharging cycles. The similarity approach identifies the specific combination of cell (e.g. capacitance, resistance) and operational parameters (e.g. flow rate, current) which determine a unique effluent dynamic response. We here demonstrate self-similarity using a conventional flow between CDI (fbCDI) architecture, and we hypothesize that our similarity approach has potential application to a wide range of designs. We performed an experimental study of these dynamics and used well-controlled experiments of CDI cell operation to validate and explore limits of the model. For experiments, we used a CDI cell with five electrode pairs and a standard flow between (electrodes) architecture. Guided by the model, we performed a series of experiments that demonstrate natural response of the CDI system. We also identify cell parameters and operation conditions which lead to self-similar dynamics under a constant current forcing function and perform a series of experiments by varying flowrate, currents, and voltage thresholds to demonstrate self-similarity. Based on this study, we hypothesize that the average differential electric double layer (EDL) efficiency (a measure of ion adsorption rate to EDL charging rate) is mainly dependent on user-defined voltage thresholds, whereas flow efficiency (measure of how well desalinated water is recovered from inside the cell) depends on cell volumes flowed during charging, which is determined by flowrate, current and voltage thresholds. Results of experiments strongly support this hypothesis. Results show that cycle efficiency and salt removal for a given flowrate and current are maximum when average EDL and flow efficiencies are approximately equal. We further explored a range of CC operations with varying flowrates, currents, and voltage thresholds using our similarity variables to highlight trade-offs among salt removal, energy, and throughput performance.

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

Energy recovery in capacitive deionization systems with inverted operation characteristics

Capacitive deionization (CDI) operated under inverted mode involves electronic charging and discharge steps with corresponding ion concentration and desalting coupled with simultaneous energy storage. In this work, an energy recovery system derived from a Cuk dc–dc converter is explored to transfer the energy stored from one inverted capacitive deionization (i-CDI) cell during the electronic discharge step to another during the charge step, decreasing the overall energy requirement for capacitive water desalination. The i-CDI cell, a subset of CDI architecture operated in an inverted mode, is improved by incorporating ion-selective membranes to allow inverted membrane capacitive deionization (i-MCDI), leading to enhanced charge storage achieved with reduced energy input. For example, in comparison to i-CDI that requires ~12 J g -1 of energy input, the i-MCDI cell requires only 8 J g -1 . By incorporating the recovery system, the energy penalty can be reduced to only require ~8 and 4 J g -1 for i-CDI and i-MCDI cells, respectively. Improvement in energy recovery was shown to be achieved by reducing charge leakage, with the i-MCDI cell showing up to 3 times the leakage resistance of the i-CDI cell.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Comments on “Comparison of energy consumption in desalination by capacitive deionization and reverse osmosis”

Capacitive deionization (CDI) is an emerging brackish water desalination technology in which ions are removed from water by electrostatically adsorbing them onto porous electrodes. Recently, Qin et al. presented an estimate of energy consumption for CDI schemes, and compared the energy consumption of CDI to the energy consumption of a particular reverse osmosis operation scheme which they propose. Qin et al. estimate very high values of energy consumption in CDI for brackish water desalination (e.g. ~1 to 2 g/L salt solution), and these values and trends do not agree with published experiments for CDI or with experimentally validated models for CDI. The current comment identifies important scaling errors and incorrect values in their model resistance parameters, and then discusses unphysical trends predicted by their model. We do not attempt provide a comprehensive review of their model, operation, estimates, and figures, but rather concentrate on several key issues. We present our comments in two sections dealing with resistances and energy metrics, respectively.

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

In situ coherent diffractive imaging

Coherent diffractive imaging (CDI) has been widely applied in the physical and biological sciences using synchrotron radiation, X-ray free-electron laser, high harmonic generation, electrons, and optical lasers. One of CDI’s important applications is to probe dynamic phenomena with high spatiotemporal resolution. Here, we report the development of a general in situ CDI method for real-time imaging of dynamic processes in solution. By introducing a time-invariant overlapping region as real-space constraint, we simultaneously reconstructed a time series of complex exit wave of dynamic processes with robust and fast convergence. We validated this method using optical laser experiments and numerical simulations with coherent X-rays. Our numerical simulations further indicated that in situ CDI can potentially reduce radiation dose by more than an order of magnitude relative to conventional CDI. With further development, we envision in situ CDI could be applied to probe a range of dynamic phenomena in the future.

47 OTHER INSTRUMENTATION↗
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↗
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↗