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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Assessment of age, origin, and sustainability of fossil aquifers: A geochemical and remote sensing-based approach

An integrated approach was developed to assess the sustainability, origin, age, evolution, and groundwater potential of large fossil aquifers using the Mega Aquifer System (MAS) (area: 2 x 10(6) km(2)) in the Arabian Peninsula as a test site. A two-step exercise was adopted, the sustainability of the MAS was first investigated through the analysis of GRACE data and land surface model (LSM) outputs. Then, integrated geochemical, remote sensing, and field studies were conducted to address the age, origin, hydrogeological setting, and evolution of the southern sections of the MAS (Rub Al Khali Aquifer System (RAKAS)), the area identified from the analysis of GRACE and ISMs as being the most suited for sustainable development. Analysis of GRACE and ISMs revealed: (1) the MAS central and northern sections are experiencing high groundwater extraction (6.6 km(3)/yr) and depletion rates (-2.8 +/- 0.8 km(3)/yr) with minimum balancing potential through aquifer capture processes, yet sustainability could be achieved by reducing annual extraction by 2.8 km(3), and (2) the MAS southern sections (Rub Al Khali Aquifer System (RAKAS)) are experiencing low groundwater depletion rates (eastern RAKAS: -1.8 +/- 1.4 mm/yr) to steady-state conditions (western RAKAS: -0.73 +/- 1.4 mm/yr). Geochemical, remote sensing, and field investigations over the RAKAS revealed: (1) the presence of west to east trending drainage networks and large-scale groundwater flow systems consistent with a meteoric source (precipitation over Red Sea Hills); (2) increasing Cl-36 model ages along groundwater flow directions (up to 970,000 years), indicating aquifer recharge in wet Pleistocene periods; (3) progressive depletion in the O and H stable isotopic compositions of aquifers with increasing distance from the Red Sea Hills basement outcrops, indicating modest recharge during prevailing dry conditions; and (4) the presence of relatively fresh (TDS: 800-2800 mg/L) and nonradioactive (Ra-226 + Ra-228 < 0.185 Bq/kg) water in western RAKAS. Findings suggest that sustainable agricultural development is achievable at current extraction rates in western RAKAS and provide a replicable and cost-effective model.

Fossil aquifers↗
DOE OSTI2022

The impact of multi-sensor land data assimilation on river discharge estimation

River discharge is one of the most critical renewable water resources. Accurately estimating river discharge with land surface models (LSMs) remains challenging due to the difficulty in estimating land water storages such as snow, soil moisture, and groundwater. While data assimilation (DA) ingesting optical, microwave, and gravity measurements from space can help constrain theses storage states, its impacts on runoff and eventually river discharge are not fully understood. In this study, by taking advantage of recently published land DA results that jointly assimilate eight different combinations of observations from the Moderate Resolution Imaging Spectroradiometer (MODIS), Gravity Recovery and Climate Experiment (GRACE), and Advanced Microwave Scanning Radiometer for EOS (AMSR-E), we quantify to what degree multi-sensor land DA improves the river discharge simulation skills over 40 global river basins, and investigate the complementary strengths of different satellite measurements on river discharge. To be more specific, river discharge is updated by feeding gridded runoff from the eight multi-sensor DA simulations into a vector-based river routing model named the Routing Application for Parallel computatIon of Discharge (RAPID). Our modeling results, including 7-year simulations at 177,458 river reaches globally, are used to study the seasonal to interannual variability of river discharge. It is found that assimilating GRACE has the greatest impact on global runoff patterns, leading to the most pronounced improvements in spatial river discharge in the middle and high latitudes with the R 2 increased by 0.16. The seasonal variation of spatial discharge is most skillful during the boreal summer. However, our evaluation also shows model and DA still struggle to generate reasonable variability and averaged discharge over permafrost regions. Finally, by assessing how different satellites add value to discharge forecasts, this study paves the way for more advanced multi-sensor satellite data assimilation to predict the terrestrial hydrological cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Similarity of wake meandering for different wind turbine designs for different scales

The wake meandering characteristics of four different wind turbine designs with diameters ranging from a few centimetres (wind tunnel scale) to a hundred metres (utility scale) are investigated using large-eddy simulation with the turbine blades and nacelle parametrised using a new actuator surface model. Different velocity fields and meandering behaviours are observed at near-wake locations. At far-wake locations, on the other hand, the mean velocity deficit profiles begin to collapse when scaled by the centreline velocity deficit based on the incoming wind speed at turbine hub height, suggesting far-wake similarity across scales. The turbine-added turbulence kinetic energy profiles are shown to also nearly collapse with each other in the far wake when normalised using a velocity scale defined by the thrust on the turbine rotor. Moreover, we show that at far-wake locations, the simulated flow fields for all four turbine designs exhibit similar wake meandering characteristics in terms of (1) a Strouhal number independent of rotor designs of different sizes and (2) the distributions of wake meandering wavelengths and amplitudes when normalised by the rotor diameter and a length scale defined by the turbine thrust respectively.

Mechanics↗
DOE OSTI2021

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for numerous geoscience and materials science applications due to its (1) success in predicting properties of bulk nanoporous materials and their interfaces, (2) transferability to a range of layered and nanoporous materials, and (3) simple functional form which facilitates incorporation into a variety of simulation codes. Here, we review applications of Clayff to model bulk phases and interfaces not included in the original parameter set and recent modifications for modeling surface terminations such as hydroxylated nanoparticle edges. Overall, we conclude with a discussion of expectations for future developments.

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

MoS 2 Nanoclusters Grown on TiO 2 : Evidence for New Adsorption Sites at Edges and Sulfur Vacancies

MoS 2 clusters have been grown on a TiO 2 (110) substrate to provide a model surface for better understanding the adsorbate interactions and chemical activity on titania-supported MoS 2 clusters. Scanning tunneling microscopy experiments show that clusters with elongated shapes and flat tops are formed, and the long axes of the clusters have specific orientations with respect to the [001] direction on TiO 2 (110). In contrast, deposition of Mo in the absence of H 2 S results in a high density of smaller, round clusters that cover the majority of the surface. The morphologies of the MoS 2 clusters do not change after exposure to various gases (D 2 , CO, O 2 , H 2 O, and methanol) in ultrahigh vacuum. However, exposure to higher pressures of O 2 , H 2 O, or methanol (10 Torr), as well as exposure to air, causes the clusters to disintegrate as Mo in the clusters becomes oxidized. Temperature-programmed desorption studies with CO on the MoS 2 clusters show a distinct desorption peak at 280 K, which is not observed on metallic Mo or titania. Finally, density functional theory calculations suggest that these new adsorption sites for CO are at the edges of the elongated MoS 2 clusters, particularly along the ($10\bar{1}0$) edge containing sulfur vacancy sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics

We report the interface energetics of decacyclene trianhydride (DTA) monolayers on top of two distinct model surfaces, namely, Au(111) and Ag(111). On the latter, combined valence band photoemission and X-ray absorption measurements that access the occupied and unoccupied molecular orbitals, respectively, reveal that electron transfer from substrate to surface sets in. Moreover, density functional theory calculations confirm our experimental findings and provide an understanding not only of the photoemission and X-ray absorption spectral features of this promising organic semiconductor but also of the fingerprints associated with the interface charge transfer.

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

MXene Nanosheets Functionalized with Cu Atoms for Urea Adsorption in Aqueous Media

Ti 3 C 2 T x MXene is an emerging family of two-dimensional materials, and because of its large specific surface area, it has potential for many applications. Herein, a new application using Cu-doped MILD (minimally intensive layer delamination) synthesized Ti 3 C 2 T x MXene for urea removal is demonstrated. The doping of Cu on MXene results in an increase in its affinity for urea adsorption as compared to the pristine MILD synthesized MXene due to the formation of the Cu–urea complex. Previous computational studies have shown that the adsorption energies of urea on the MXene surface can be improved in the presence of Cu. The valence state of Cu in the doped MILD synthesized MXene, which binds on to the surface via Ti–O–Cu linkage, is between 0 and +1 as verified by XAS and XPS. As the optimal urea adsorption occurs on Cu as a single atom site, an increase in Cu doping on MXene does not increase urea removal due to Cu agglomeration. Furthermore, looking at the adsorption behaviour, it seems that Cu-doped MXene follows the monolayer adsorption on homogenous surface model.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The promotional effects of cesium promoter on higher alcohol synthesis from syngas over cesium-promoted Cu/ZnO/Al2O3 catalysts

In this study, the promotional effects of cesium promoter on higher alcohol (C2+OH) synthesis from syngas over Cs-Cu/ZnO/Al2O3 catalysts were investigated using a combined experimental and theoretical density functional theory (DFT) calculation method. In the presence of cesium, the C2+OH productivity increases from 77.1 g•kgcat-1•h-1 to 157.3 g•kgcat-1•h-1 at 583 K due to the enhancement of the initial C–C bond formation. Detailed analysis of chain growth probabilities (CGPs) confirms that initial C–C bond formation is the rate-determining step in the temperature range of 543-583 K. Addition of cesium promoter significantly increases the productivities of 2-methyl-1-propanol, while the CGPs values (C3* to 2-methyl-C3*) is almost unaffected. With the assistance of cesium promoter, the CGPs of the initial C–C bond formation step (C1* to C2*) could be increased from 0.13 to 0.25 at 583 K. DFT calculations indicate that the initial C–C bond formation is mainly contributed by the HCO+HCO coupling reaction over the ZnCu(211) model surface. In the presence of the Cs2O, the stabilities of key reaction intermediates such as HCO and H2CO are enhanced which facilitates both HCO+HCO and HCO+H2CO coupling reaction steps with lower activation barriers over the Cs2O-ZnCu(211) surface. The promotional effects of cesium on the C2+OH productivity are also benefited from the competitive CH+HCO coupling reaction over CH hydrogenation that leads to lower alkane formation. In addition, Bader charge analysis suggests that the presence of cesium ions would facilitate the nucleophilic reaction between HCO and H2CO for initial C–C bond formation. This work was supported by the National Natural Science Foundation of China (No. 91545114 and No. 91545203). We appreciate the joint PhD scholarship support from the China Scholarship Council. The authors would also like to thank the support from Collaborative Innovation Center of Chemistry for Energy Materials (2011-iChEM). DM was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. Computing time was granted by the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research. PNNL is a multiprogram national laboratory operated for DOE by Battelle Memorial Institute. We also appreciate the support from Sinochem Quanzhou Petrochemical Co. Ltd.

cesium↗
DOE OSTI2016

Dry Reforming of Ethane and Butane with CO 2 over PtNi/CeO 2 Bimetallic Catalysts

Dry reforming is a potential process to convert CO 2 and light alkanes into syngas (H 2 and CO), which can be subsequently transformed to chemicals and fuels. Here in this work, PtNi bimetallic catalysts have been investigated for dry reforming of ethane and butane using both model surfaces and supported powder catalysts. The PtNi bimetallic catalyst shows an improvement in both activity and stability as compared to the corresponding monometallic catalysts. The formation of PtNi alloy and the partial reduction of Ce 4+ to Ce 3+ under reaction conditions are demonstrated by in-situ Ambient Pressure X-ray Photoemission Spectroscopy (AP-XPS), X-ray Diffraction (XRD) and X-ray Absorption Fine Structure (XAFS) measurements. A Pt-rich bimetallic surface is revealed by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) following CO adsorption. Combined in-situ experimental results and Density Functional Theory (DFT) calculations suggest that the Pt-rich PtNi bimetallic surface structure would weaken the binding of surface oxygenates/carbon species and reduce the activation energy for C-C bond scission, leading to an enhanced dry reforming activity.

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

Selective Hydrogenation of Biomass-Derived 2(5H)-Furanone to γ-Butyrolactone over Ni-Based Bimetallic Catalysts

2(5H)-Furanone was selectively hydrogenated to γ-butyrolactone (GBL) over Ni-based bimetallic catalysts, Ni-M/SiO2 (M = Fe, Co, Cu, and Zn). Catalyst characterization showed that the metal dispersion and reducibility were changed after introducing a second metal, while the physical morphology was nearly unchanged. The most active and selective bimetallic catalyst was found to be Ni–Fe/SiO2. The reaction rate constant over the 4 wt %Ni–1 wt %Fe/SiO2 bimetallic catalyst was 0.06 min–1, doubling that over 5 wt %Ni/SiO2, and the selectivity to GBL increased slightly from 86.1 to 89.5%. The Fe/(Ni+Fe) weight ratio was changed to optimize the promoting effect of Fe. The Ni–Fe bimetallic effect was further investigated using temperature-programmed desorption experiments on single crystal model surfaces with different Fe/Ni(111) structures, revealing that the enhanced catalyst activity was mainly contributed by the formation of the Ni–Fe surface alloy.

bio-inspired↗
DOE OSTI2015

In Situ Infrared Ellipsometry for Protein Adsorption Studies on Ultrathin Smart Polymer Brushes in Aqueous Environment

The protein-adsorbing and -repelling properties of various smart nanometer-thin polymer brushes with high potential for biosensing and biomedical applications are studied by in-situ infrared-spectroscopic ellipsometry (IRSE). IRSE as a highly sensitive non-destructive technique allows us to investigate protein adsorption on polymer brushes in aqueous environment in dependence of external stimuli like temperature and pH. These stimuli are, for instance, relevant in switchable mixed brushes containing poly(N-isopropyl acrylamide) and poly(acrylic acid), respectively. We use such brushes as model surfaces for controlling protein adsorption of human serum albumin and human fibrinogen. IRSE can distinguish between polymer-specific vibrational bands, which yield insights into the hydration state of the brushes, and changes in the protein-specific amide bands, which are related to changes of the protein secondary structure.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces

We report the development of a quantum mechanics/molecular mechanics free energy perturbation (QM/MM-FEP) method for modeling chemical reactions at metal-water interfaces. This novel solvation scheme combines planewave density function theory (DFT), periodic electrostatic embedded cluster method (PEECM) calculations using Gaussian-type orbitals, and classical molecular dynamics (MD) simulations to obtain a free energy description of a complex metal-water system. We derive a potential of mean force (PMF) of the reaction system within the QM/MM framework. A fixed-size, finite ensemble of MM conformations is used to permit precise evaluation of the PMF of QM coordinates and its gradient defined within this ensemble. Local conformations of adsorbed reaction moieties are optimized using sequential MD-sampling and QM-optimization steps. An approximate reaction coordinate is constructed using a number of interpolated states and the free energy difference between adjacent states is calculated using the QM/MM-FEP method. By avoiding on-the-fly QM calculations and by circumventing the challenges associated with statistical averaging during MD sampling, a computational speedup of multiple orders of magnitude is realized. The method is systematically validated against the results of ab initio QM calculations and demonstrated for C–C cleavage in double-dehydrogenated ethylene glycol on a Pt (111) model surface.

Chemical calculations↗
DOE OSTI2017

Tunable Cu Enrichment Enables Designer Syngas Electrosynthesis from CO 2

Using renewable energy to recycle CO 2 provides an opportunity to both reduce net CO 2 emissions and synthesize fuels and chemical feedstocks. It is of central importance to design electrocatalysts that both are efficient and can access a tunable spectrum of products. Syngas, a mixture of carbon monoxide (CO) and hydrogen (H 2 ), is an important chemical precursor that can be converted downstream into small molecules or larger hydrocarbons by fermentation or thermochemistry. Many processes that utilize syngas require different syngas compositions: we therefore pursued the rational design of a family of electrocatalysts that can be programmed to synthesize different designer syngas ratios. We utilize in situ surface-enhanced Raman spectroscopy and first-principles density functional theory calculations to develop a systematic picture of CO* binding on Cu-enriched Au surface model systems. Insights from these model systems are then translated to nanostructured electrocatalysts, whereby controlled Cu enrichment enables tunable syngas production while maintaining current densities greater than 20 mA/cm 2 .

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

Direct Observation of the Orientational Anisotropy of Buried Hydroxyl Groups inside Muscovite Mica

Muscovite mica (001) is a widely-used model surface for controlling molecular assembly and a common substrate for environmental adsorption processes. The mica (001) surface displays near trigonal symmetry, but many molecular adsorbates — including water — exhibit unequal probabilities of alignment along its three nominally equivalent lattice directions. Buried hydroxyl groups within the muscovite structure are speculated to be responsible, but direct evidence is lacking. Here we utilize vibrational sum frequency generation spectroscopy (vSFG) to characterize the orientation and hydrogen-bonding environment of near-surface hydroxyls inside mica. Multiple distinct peaks are detected in the O-H stretch region, which we attribute to Si/Al substitution in the SiO4 tetrahedron and K+ ion adsorption above the hydroxyls based on density functional theory simulations. Our findings demonstrate that vSFG can identify the absolute orientation of –OH groups and hence the surface termination at a mica surface, providing a means to investigate how –OH groups influence molecular adsorption and better understand mica stacking-sequences and physical behavior.

Tuladhar, Aashish↗
DOE OSTI2012

2(110)-1×1

Explore the source record for details and available documents.

Xiao, Lin↗
DOE OSTI2019

Influence of Groundwater Extraction Costs and Resource Depletion Limits on Simulated Global Nonrenewable Water Withdrawals Over the Twenty‐First Century

Abstract Future rates of global groundwater depletion will depend on the economic and environmental viability of extracting water from increasingly stressed aquifers. Here we analyze global groundwater depletion by considering these factors explicitly. Global gridded groundwater availability and extraction cost data are aggregated to produce nonrenewable resource supply curves for 235 major river basins and geopolitical regions. These resources are then exposed to dynamically generated demands for water in a fully coupled, multisectoral, global simulation. As groundwater head levels drop, imposing greater capital and operating costs to bring water to the surface, modeled water use sectors are able to deploy a range of supply‐ and demand‐driven adaptive responses. Results demonstrate large sensitivity in global groundwater depletion rates to adjustments in resource exploitability. Extraction costs moderate demands for nonrenewable water substantially, resulting in the onset of a decline in global groundwater depletion rates within the twenty‐first century. New groundwater depletion hot spots may emerge as crop producers abandon overexploited basins and expand croplands in regions with cheaper, more plentiful water resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Anthropogenic Warming Impacts on Today's Sierra Nevada Snowpack and Flood Risk: WARMING IMPACTS ON SNOWPACK AND FLOOD RISK

This study investigates temperature impacts to snowpack and runoff-driven flood risk over the Sierra Nevada during the extremely wet year of 2016–2017, which followed the extraordinary California drought of 2011–2015. By perturbing near-surface temperatures from a 9-km dynamically downscaled simulation, a series of offline land surface model experiments explore how Sierra Nevada hydrology has already been impacted by historical anthropogenic warming and how these impacts evolve under future warming scenarios. Results show that historical warming reduced 2016–2017 Sierra Nevada snow water equivalent by 20% while increasing early-season runoff by 30%. An additional one third to two thirds loss of snowpack is projected by the end of the century, depending on the emission scenario, with middle elevations experiencing the most significant declines. Notably, the number of days in the future with runoff exceeding 20 mm nearly doubles under a mitigation emission scenarios and triples under a business-as-usual scenario. A smaller snow-to-rain ratio, as opposed to increased snowmelt, is found to be the primary mechanism of temperature impacts to Sierra snowpack and runoff. These findings are consequential to the prevalence of early-season floods in the Sierra Nevada. In the Feather River Watershed, historical warming increased runoff by over one third during the period of heaviest precipitation in February 2017. This suggests that historical anthropogenic warming may have exacerbated runoff conditions underlying the Oroville Dam spillway overflow that occurred in this month. As warming continues in the future, the potential for runoff-based flood risk may rise even higher.

54 ENVIRONMENTAL SCIENCES↗