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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multistage Surface-Heated Vacuum Membrane Distillation Process Enables High Water Recovery and Excellent Heat Utilization: A Modeling Study

Surface-heated membrane distillation (MD) enhances the energy efficiency of desalination by mitigating temperature polarization (TP). However, systematic investigations of larger scale, multistage, surface-heated MD system with high water recovery and heat recycling are limited. Here, we explore the design and performance of a multistage surface-heated vacuum MD (SHVMD) with heat recovery through a comprehensive finite difference model. In this process, the latent heat of condensation is recovered through an internal heat exchanger (HX) using the retentate from one stage as the condensing fluid for the next stage and an external HX using the feed as the condensing fluid. Model results show that surface heating enhances the performance compared to conventional vacuum MD (VMD). Specifically, in a six-stage SHVMD process, 54.44% water recovery and a gained output ratio (GOR) of 3.28 are achieved with a surface heat density of 2000 W m –2 , whereas a similar six-stage VMD process only reaches 18.19% water recovery and a GOR of 2.15. Mass and energy balances suggest that by mitigating TP, surface heating increases the latent heat trapped in vapor. The internal and external HXs capture and reuse the additional heat, which enhances the GOR values. We show for SHVMD that the hybrid internal/external heat recovery design can have GOR value 1.44 times higher than that of systems with only internal or external heat recovery. Furthermore, by only increasing six stages to eight stages, a GOR value as high as 4.35 is achieved. The results further show that surface heating can reduce the energy consumption of MD for brine concentration. As a result, the multistage SHVMD technology exhibits a promising potential for the management of brine from industrial plants.

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

Mapping the Temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage

We explore the kinetic processes that sustain equilibrium in a microscopic, finite system. This is accomplished by monitoring the spontaneous, time-dependent frequency evolution (the frequency autocorrelation) of a single OH oscillator, embedded in a water cluster held in a temperature-controlled ion trap. The measurements are carried out by applying two-color, IR-IR photodissociation mass spectrometry to the D3O+?(HDO)(D2O)19 isotopologue of the “magic number” protonated water cluster, H+?(H2O)21. The OH group can occupy any one of the five spectroscopically distinct sites in the distorted pentagonal dodecahedron cage structure. The OH frequency is observed to evolve over tens of milliseconds in the temperature range (90-120 K). Starting at 100 K, large “jumps” are observed between two OH frequencies separated by ~300 cm-1 indicating migration of the OH group from the bound OH site at 3350 cm-1 to the free position at 3686 cm-1. Increasing the temperature to 110 K leads to partial interconversion among many sites. All sites are observed to interconvert at 120 K such that the distribution of the unique OH group among them adopts the form one would expect for a canonical ensemble. The spectral dynamics displayed by the clusters thus offer an unprecedented view into the molecular-level processes that drive spectral diffusion in an extended network of water molecules.

Yang, Nan↗
DOE OSTI2022

Metal fluxes at the sediment–water interface in a free water surface constructed wetland

Metal biogeochemistry in the sediment, water, and the sediment–water interface (SWI) was studied in a free water surface constructed wetland. Concentrations of labile copper (Cu), zinc (Zn), sulfate, chloride, and dissolved organic carbon (DOC) were measured with the diffusive gradients in thin film (DGT) and peeper. A good agreement between peeper- and DGT-measured metals was observed for Cu (regression r 2 = 0.3, 95% CI of the slopes > 0), but not for Zn (95% CI of the slopes overlapped with 0), which was attributed to the different complexed compounds between Cu and Zn in porewater. The depth profile of labile metals in sediment porewater varied with time and was consistent with the solid-phase metal deposition, showing higher concentrations in the surface layer (3 to –3 cm) than in the bottom layer (–4 to –13 cm). The depth-averaged labile Cu and Zn concentrations measured by DGT were 1.0 and 3.1 µg/L, and labile sulfate, chloride, and DOC concentrations measured by peeper were 1.8, 3.6, and 2.1 mg/L, respectively. A sharp decrease in sulfate occurred in September when sulfate concentrations became the lowest among sampling months. This was caused by the seasonal sulfur cycles in the wetland, where the dominant sulfur reaction is sulfate reduction in warm seasons and sulfide oxidation in cold seasons. Different metal-removal mechanisms were observed in the two wetland cells; sulfur dynamics controlled the removal processes in the cell without frequent disturbance but failed to influence metal removal in the cell with frequent disturbance due to the interruption of anoxic layers. The flux ratios that compare labile element concentrations between the water column and the SWI (R-Cu, R-Zn, R-DOC, R-sulfate, and R-chloride) were generated to determine metal diffusive fluxes at the interface. Labile Zn was mostly transported from the water to the SWI during all seasons (R-Zn < 1 for all months except January). Labile Cu moved from the SWI to the water during the warm months (R-Cu < 1), which was explained by the bioturbation-induced transport of organic matter based on the positive correlations between R-Cu and R-DOC. In general, sediment can serve either as a sink or a source depending on the environmental conditions, metal speciation, and presence of living organisms. Here, metal flux at the SWI is a key component in the biogeochemical cycling of a constructed wetland.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Estimating irrigation water use from remotely sensed evapotranspiration data: Accuracy and uncertainties at field, water right, and regional scales

Irrigated agriculture is the dominant user of water globally, but most water withdrawals are not monitored or reported. As a result, it is largely unknown when, where, and how much water is used for irrigation. Here, we evaluated the ability of remotely sensed evapotranspiration (ET) data, integrated with other datasets, to calculate irrigation water withdrawals and applications in an intensively irrigated portion of the United States. We compared irrigation calculations based on an ensemble of satellite-driven ET models from OpenET with reported groundwater withdrawals from hundreds of farmer irrigation application records and a statewide flowmeter database at three spatial scales (field, water right group, and management area). At the field scale, we found that ET-based calculations of irrigation agreed best with reported irrigation when the OpenET ensemble mean was aggregated to the growing season timescale (bias = 1.6–4.9%, R 2 = 0.53–0.74), and agreement between calculated and reported irrigation was better for multi-year averages than for individual years. At the water right group scale, linking pumping wells to specific irrigated fields was the primary source of uncertainty. At the management area scale, calculated irrigation exhibited similar temporal patterns as flowmeter data but tended to be positively biased with more interannual variability. Disagreement between calculated and reported irrigation was strongly correlated with annual precipitation, and calculated and reported irrigation agreed more closely after statistically adjusting for annual precipitation. The selection of an ET model was also an important consideration, as variability across ET models was larger than the potential impacts of conservation measures employed in the region. From these results, we suggest key practices for working with ET-based irrigation data that include accurately accounting for changes in soil moisture, deep percolation, and runoff; careful verification of irrigated area and well-field linkages; and conducting application-specific evaluations of uncertainty.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Dry cooling retrofits at existing fossil fuel-fired power plants in a water-stressed region: Tradeoffs in water savings, cost, and capacity shortfalls

This study (completed by US Department of Energy, National Energy Technology Laboratory) investigates the performance, cost, and generating capacity impacts of switching from wet cooling towers to dry cooling systems to reduce consumptive water use at existing fossil fuel-fired power plants in a water-stressed region. Here, retrofit analysis of dry cooling is conducted on a unit-by-unit basis for both coal-fired and gas-fired power plants in several western U.S. states. Based on regional averages, retrofitting dry cooling systems in lieu of wet cooling towers decreases total annual plant water consumption at existing coal- and gas-fired power plants by 93% and 100%, respectively, while increasing the levelized cost of electricity generation by approximately 12% and 18%, respectively. Over the year, the change in monthly net regional generating capacity from dry cooling retrofits exhibits a seasonal pattern, with the largest shortfalls occurring in July. Dry cooling retrofits thus lead to tradeoffs in water savings, cost, and capacity shortfalls, which vary with power plant characteristics. The tradeoffs identified here can inform electric power industry water management plans and decision-making for alternative cooling options in water-stressed regions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Leaching of CEM III paste by demineralised or mineralised water at pH 7 in relation with aluminium release in drinking water network

Drinking water pipes can be lined with a cement matrix based on CEM III, which can release aluminium into the water. However, the European Union limits the aluminium concentration in drinking water for public health reasons. In order to study the long-term leaching mechanism of aluminium, semi-dynamic leaching tests using an aggressive solution (demineralised water) or drinking water (mineralised water) were conducted on crushed CEM III pastes maintained at pH 7. They resulted in a very high leaching coefficient, approaching 50%. However, in spite of this strong leaching, the amount of Al leached remained very low, at less than 1.5% of the initial amount of Al in the material. Under these conditions, the leaching of Al from a CEM III paste is complex since it involves several steps, where slag (1st and last steps) or cement paste (2nd step) are the main contributors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Identification of hot water end-use process of electric water heaters from energy measurements

This paper presents an algorithm for the identification of parameters for a stochastic hot water end-use process that drives a homogeneous population of thermostatically controlled electric water heaters (EWH). Usually, only metered interval consumption data (kWh) is collected and the hot water end-use process is unobservable to utility and aggregators. However, the availability of EWHs for demand response (DR) is closely coupled with the hot water end-use process. In this context, the hot water end-use process is modeled as a two-state Markov chain (Use / No use), which causes the thermostatic ON-OFF switching process to behave as a Markov renewal process (MRP). A set of first passage-time problems is developed to obtain the moments of the transition probability densities of the MRP. These problems are addressed by establishing a system of coupled partial differential equations characterizing the temperature evolution of the EWH population. A key quantity in the methodology for estimating the parameters is the total time an EWH is ON within a period of interest. It is referred to as the total busy time. Total busy time in this approach is a random variable for which analytical expressions of the moments are developed as a function of the metered window length. The latter expressions become the basis of a hot water demand model identification algorithm which is validated using agent-based simulations of EWHs.

42 ENGINEERING↗
DOE OSTI2024

Watching the Grand Ethiopian Renaissance Dam from a distance: Implications for sustainable water management of the Nile water

Increased demands for sustainable water and energy resources in densely populated basins have led to the construction of dams, which impound waters in artificial reservoirs. In many cases, scarce field data led to the development of models that underestimated the seepage losses from reservoirs and ignored the role of extensive fault networks as preferred pathways for groundwater flow. We adopt an integrated approach (remote sensing, hydrologic modeling, and field observations) to assess the magnitude and nature of seepage from such systems using the Grand Ethiopian Renaissance Dam (GERD), Africa's largest hydropower project, as a test site. The dam was constructed on the Blue Nile within steep, highly fractured, and weathered terrain in the western Ethiopian Highlands. The GERD Gravity Recovery and Climate Experiment Terrestrial Water Storage (GRACETWS), seasonal peak difference product, reveals significant mass accumulation (43 ± 5 BCM) in the reservoir and seepage in its surroundings with progressive south-southwest mass migration along mapped structures between 2019 and 2022. Seepage, but not a decrease in inflow or increase in outflow, could explain, at least in part, the observed drop in the reservoir's water level and volume following each of the three fillings. Using mass balance calculations and GRACETWS observations, we estimate significant seepage (19.8 ± 6 BCM) comparable to the reservoir's impounded waters (19.9 ± 1.2 BCM). Investigating and addressing the seepage from the GERD will ensure sustainable development and promote regional cooperation; overlooking the seepage would compromise hydrological modeling efforts on the Nile Basin and misinform ongoing negotiations on the Nile water management.

GRACE and GRACE-FO↗
DOE OSTI2023

Using Synchronization as an Indicator of Controllability in a Fleet of Water Heaters

Peak reduction is an important concern that can help reduce the growing stress on distribution grid and allow to defer investments in new capacity. However, the growing concern for customer privacy and comfort may impact the performance of load control for residential devices. Water heaters represent a convenient way of reducing peak due to their ability to store thermal energy for future use. In this paper, we developed a methodology to help utilities gain more insight with respect to the impact of load control efforts for shaving peak with no necessary information about the water heaters except the device status (on/off). To this end, we use a fleet of water heaters in a controlled residential neighborhood in Atlanta, GA. Our findings show that convergence in device status can serve as a proxy for peak shifting during hours of the evening peak.

demand response↗
DOE OSTI2021

Stability of tropical forest tree carbon-water relations in a rainfall exclusion treatment through shifts in effective water uptake depth

Increasing severity and frequency of drought is predicted for large portions of the terrestrial biosphere, with major impacts already documented in wet tropical forests. Using a 4-year rainfall exclusion experiment in the Daintree Rainforest in northeast Australia, we examined canopy tree responses to reduced precipitation and soil water availability by quantifying seasonal changes in plant hydraulic and carbon traits for 11 tree species between control and drought treatments. Even with reduced soil volumetric water content in the upper 1 m of soil in the drought treatment, we found no significant difference between treatments for predawn and midday leaf water potential, photosynthesis, stomatal conductance, foliar stable carbon isotope composition, leaf mass per area, turgor loss point, xylem vessel anatomy, or leaf and stem nonstructural carbohydrates. While empirical measurements of aboveground traits revealed homeostatic maintenance of plant water status and traits in response to reduced soil moisture, modeled belowground dynamics revealed that trees in the drought treatment shifted the depth from which water was acquired to deeper soil layers. Finally, these findings reveal that belowground acclimation of tree water uptake depth may buffer tropical rainforests from more severe droughts that may arise in future with climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Tree growth, transpiration, and water-use efficiency between shoreline and upland red maple (Acer rubrum) trees in a coastal forest

Coastal shoreline forests are vulnerable to seawater exposure, the impacts of which will increase due to sea-level rise, but the longterm adaption strategies and vulnerability of coastal forests are not well understood. We used whole-tree transpiration, leaf water potential, tree-ring width, and tree-ring d13C (a proxy for intrinsic water use efficiency, iWUE) to examine the long-term adaption strategies of red maple (Acer rubrum) trees at the coastal interface (i.e., shoreline) and nearby upland in Maryland, USA. Red maple trees that grew along the shoreline and were exposed to slightly saline water (up to two PSU) had higher transpiration rates than those growing in the nearby upland forest during a wet year, but these differences disappeared during a normal precipitation year. Shoreline trees grew more slowly than upland trees over the last four decades, but these growth differences have disappeared in the last six years. Shoreline and upland trees had similar variation in iWUE, indicating that higher transpiration rates of the seawater exposed trees did not translate into differences in water use efficiency. There were no differences in predawn and midday water potential between upland and shoreline trees, suggesting no water stress occurs in shoreline trees. These findings indicate that urrent soil salinity is below the threshold to constrain coastal red maple physiological activities.

Wang, Wenzhi↗
DOE OSTI2026

Actinium–DOTA coordination in water from hybrid ML/MM: Structure, free energies, and water-exchange pathways

Quantitative simulation of trivalent ƒ-block chelates in water remains challenging because bonded and non-bonded force-field models make different approximations for coordination structure, exchange dynamics, and ion–ligand interactions in highly charged systems. Here, we develop a hybrid machine-learning/molecular-mechanics (ML/MM) framework for Ac 3+ –DOTA in explicit solvent by training an E(3)-equivariant neural network potential (MACELES) on mechanically embedded QM/MM data for Ac aquo and Ac–DOTA species and coupling it to NAMD 2.14 with particle-mesh Ewald electrostatics. Nanosecond ML/MM trajectories remain numerically stable and preserve chelate integrity, yielding a compact DOTA inner shell with an inner-sphere water coordination number of CN Ac,O w ≈ 1.7 arising from a dynamic equilibrium between one- and two-water states (37.5% and 59.9% of frames; three waters 2.5%). A 5 ns potential of mean force shows two low-lying basins at CN Ac,O w ≈ 1 and CN Ac,O w ≈ 2. DFT end-state free energies are consistent with the ML/MM profile, and DFT minimum-energy paths provide a qualitative electronic-structure reference for the observed basin connectivity. State-resolved kinetics reveal picosecond water-exchange pathways that couple hydration changes to transient DOTA arm fluctuations, and training-set comparisons show that temperature-matched Ac–DOTA data optimize energy/force accuracy while more diverse solvated data improve charge prediction. Overall, the present hybrid ML/MM model provides a practical description of Ac 3+ –DOTA hydration thermodynamics and short-time exchange behavior in explicit water at MD-like cost.

Actinium↗
DOE OSTI2023

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Water-in-salt electrolytes (WiSE) are attractive for electrochemical energy storage applications owing to their wide electrochemical stability windows and inherent safety. The high concentration of salts is widely known to suppress the decomposition of water, which otherwise limits the stability of conventional aqueous salt-in-water electrolytes (SiWE). Nevertheless, the microstructural features of WiSE that lead to this enhanced stability have not yet been fully elucidated. In this work, ab initio molecular dynamics simulations were performed to study the energetic, structural, and spectroscopic properties of LiTFSI SiWE and WiSE solutions. A detailed mapping of water-water and water-anion hydrogen bonding and cation–anion electrostatic interactions is reported for both electrolytes. Structural features are presented in terms of both radial and spatial distribution functions. Analysis of IR and vibrational power spectra reveal key differences in the intermolecular interactions in SiWE and WiSE that arise from modified solvation shell structures. Finally, the results obtained herein reveal the most important structural and spectroscopic differences between the electrolytes in normal and superconcentrated concentrations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Water-Triggered Photoinduced Electron Transfer in Acetonitrile–Water Binary Solvent. Solvent Microstructure-Tuned Reactivity of Hydrophobic Solutes

The solvent-composition dependence of quenching triplet states of benzophenone (3 BP) by anisole in acetonitrile-water (ACN-H2O) mixtures was investigated by laser flash photolysis over the water mole fraction (xw) increasing from 0 to 0.92. Single exponential decay of 3 BP was observed over the whole composition range. The quenching rate constant consistently increased with the water content but increased far more rapidly with xw > 0.7. The water-triggered electron-transfer (ET) mechanism was confirmed by a steeply growing quantum yield of the benzophenone ketyl radical anion, escaping back-ET when the partial water volume exceeded the acetonitrile one. The water-content influence on the 3 BP quenching rate was described by a kinetic model accounting for the microheterogeneous structure of the ACN-H2O mixtures and the very different solubility of the reactants in the solvent components. According to the model, the ET mechanism occurs at a rate constant of 1.46 × 109 M-1 s -1 and is presumably assisted by the ACN-H2O hydrogen-bonding interaction.

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

The Role of Water Volume Fraction on Water Adsorption in Anion Exchange Membranes

Water absorption plays a key role in the performance of polymeric anion exchange membranes. It influences important properties such as ionic conductivity and mechanical strength and alters their performance as solid electrolytes in hydrogen electrochemical devices for energy conversion. However, computational approaches that address the relationship between the polymer design and the absorption process are scarce. In this work, we introduce a simple thermodynamic model to predict the water absorption isotherms of polyelectrolyte membranes in contact with a water vapor reservoir that incorporates the specific chemical design of the polymers. The model accurately predicts the water content and macrostructural properties of polynorbornene membranes as a function of the water activity and successfully captures the effect of various polymer design parameters. The energy of pairwise attractive interactions predicted by our model provides a means to interpret the absorption process at the molecular level. The model also reveals the most significant favorable and unfavorable contributions to the free energy and indicates that their balance is solely governed by the water volume fraction, regardless of the polymer design. This universal behavior leads to important implications in the search for better ion exchange membranes.

Zaldivar, Gervasio [New York University, Brooklyn,↗
DOE OSTI2020

The Role of Protons and Hydrides in the Catalytic Hydrogenolysis of Guaiacol at the Ruthenium Nanoparticle-water Interface

The mechanistic roles of free hydronium ions, surface hydrides, and interfacial protons during guaiacol hydrodeoxygenation (HDO) on ruthenium nanoparticles are established. As guaiacol adsorbs on Ru, it loses its strong aromaticity and undergoes a rapid H-shift from its hydroxyl to meta carbons (in relation to its hydroxyl group), leading enol and keto surface isomers to exist in chemical equilibrium. HDO occurs via a hydridic H-adatom (H*) attack to the enol, followed by a kinetically relevant C-O bond rupture step, during which water shuttles the hydroxyl proton, enabling its intramolecular attack to the methoxy, evolving a high charged [Ru(s)-(C6H5O-)…(H+)…OCH3]† transition state. The competing HYD begins with a rapid H* attack to the keto, before a second, kinetically relevant H* attack, without proton involvement. Water, despite shifting the thermodynamics towards the more polar surface keto, promotes HDO to a much greater extent than HYD, because of its dual catalytic roles—it mobilizes hydroxyl proton (Brønsted acid) to cleave the strong C-O bond, synchronizing with the Ru metal surface (base) function that stabilizes the resulting [Ru(s)-(C6H5O-)…(H+)…OCH3]† transition state, and the water layers solvate this charged transition state, further reducing its free energy. Free hydronium ions do catalyze a separate homogeneous enol-keto isomerization, but this reaction is kinetically unrelated to HDO catalysis. This mechanistic picture explains the strong effects of polar protic solvent in hydrodeoxygenation, highlighting (i) the requirements of surface hydrides and interfacial protons acting in tandem to complete a HDO turnover and (ii) the cooperative role of protic solvent and metal surface in breaking the aromaticity and stabilizing charged reactive precursors and transition states.

Shangguan, Junnan↗
DOE OSTI2022

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

The nature of electron transfer across metal oxide–water interfaces depends significantly on the band gap of the oxide and its band edge energies relative to the potentials of relevant aqueous redox couples. Here we focus on the water interface with MgO, a prototypical wide band gap oxide whose conduction band edge is close in energy to that of water. We investigate the behavior of an excess electron at and out of equilibrium near the interface using ab initio molecular dynamics based on hybrid density functional theory. Our simulations show that under equilibrium conditions the excess electron (donated by an Al impurity in MgO) localizes to a midgap defect state comparable in energy and shape to a hydrated electron in bulk water. To characterize the electron transfer from the conduction band of MgO to interfacial product states, we dope near-equilibrium configurations of the pristine MgO–water system with Al and run short trajectories of these instantaneously out-of-equilibrium systems. Here we observe two distinct products associated with the excess electron: a surface-localized electron (e surf –) and an aqueous hydrogen radical (H • ). The H • pathway exhibits a much higher activation barrier despite being more exoergic, making e surf – the kinetic product. Our characterization of the pathways on the basis of Marcus theory is consistent with the poor observed utility of MgO for water radiolysis. Moreover, we anticipate that the computational framework employed here will be broadly applicable to assessing electron transfer mechanisms at aqueous, photocatalytic interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗