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At least 379 records · Page 21

Phase segregation reversibility in mixed-metal hydroxide water oxidation catalysts

Achieving stable, low-cost electrocatalysts represents a daunting challenge towards practical water oxidation reactions. Here, we report that a degraded electrocatalyst can be revivified under catalytic operating conditions by manipulating reversible phase segregation. Under the oxygen evolution reaction conditions, Fe segregation develops in the Ni–Fe hydroxide host lat- tice, with the formation of FeOOH, resulting in an interface between the FeOOH and the host lattice. A dynamic metal dissolu- tion–redeposition process accelerates the Fe segregation and formation of the FeOOH secondary phase, resulting in catalyst deactivation. Operando synchrotron spectroscopic and microscopic analyses suggest that the phase segregation is revers- ible between the water oxidation potential and the catalyst reduction potential. Therefore, we have developed an intermittent reduction methodology to revivify the catalytic activity under the operating conditions, enhancing catalyst durability. The pres- ent study highlights that tailoring phase segregation at the catalyst/electrolyte interface constitutes an important strategy for revivifying and stabilizing catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Aqueous-phase effects on ethanol decomposition over Ru-based catalysts

The effects of an aqueous phase on ethanol decomposition for hydrogen production over a Ru(0001) catalyst surface model have been investigated from first principles. Solvent effects on the reaction mechanism and kinetic parameters have been quantified with the help of a microkinetic reactor model, density functional theory, and an implicit solvation scheme (iSMS). Our calculations indicate that in both vapor- and aqueous-phase reaction environments, the ethanol decomposition starts with acetaldehyde formation on the surface, some of which further dehydrogenates to ketenyl species (CHCO), where the C–C bond cleaves to form methylidyne (CH) and CO. In the vapor phase, adsorbed CH gets hydrogenated to methane, and CO desorbs or undergoes methanation reducing the amount of hydrogen produced. In contrast, under aqueous phase reaction conditions, the methanation is inhibited, and the water–gas shift (WGS) reaction is accelerated, leading to complete conversion of CO to CO 2 and H 2 . Furthermore, calculations indicate that the observed reaction behavior under aqueous phase reforming conditions originates primarily from the higher water chemical potential, and implicit solvent models predict only a small solvation effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhanced electro-osmosis in propylene carbonate salt solutions

Properties of solid–liquid interfaces and surface charge characteristics mediate ionic and molecular transport through porous systems, affecting many processes such as separations. Herein, we report experiments designed to probe the electrochemical properties of solid–liquid interfaces using a model system of a single polyethylene terephthalate (PET) pore in contact with aqueous and propylene carbonate solutions of LiClO 4 . First, the existence and polarity of surface charges were inferred from current–voltage curves recorded when a pore was placed in contact with a LiClO4 concentration gradient. Second, the electro-osmotic transport of uncharged polystyrene particles through the PET pore provided information on the polarity and the magnitude of the pore walls’ zeta potential. Our experiments show that the PET pores become effectively positively charged when in contact with LiClO 4 solutions in propylene carbonate, even though in aqueous LiClO 4 , the same pores are negatively charged. Additionally, the electro-osmotic velocity of the particles revealed a significantly higher magnitude of the positive zeta potential of the pores in propylene carbonate compared to the magnitude of the negative zeta potential in water. The presented methods of probing the properties of solid–liquid interfaces are expected to be applicable to a wide variety of solid and liquid systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Increased extreme rains intensify erosional nitrogen and phosphorus fluxes to the northern Gulf of Mexico in recent decades

Abstract Soil erosion delivers enormous amounts of macro-nutrients including nitrogen (N) and phosphorus (P) from land to rivers, potentially sustaining water column bioavailable nutrient levels for decades. In this study, we represent erosional N and P fluxes in the Energy Exascale Earth System Model (E3SM) and apply the model to the continental United States. We estimate that during 1991–2019 soil erosion delivers 775 Gg yr −1 (1 Gg = 10 9 g) of particulate N (PN) and 328 Gg yr −1 of particulate P (PP) on average to the drainage basins of the northern Gulf of Mexico, including the Mississippi/Atchafalaya River and other rivers draining to the Texas Gulf and the Eastern Gulf. Our model simulation shows that in these rivers PP is the dominant P constituent and over 55% of P exported by erosion comes from soil P pools that could become bioavailable within decades. More importantly, we find that during 1991–2019 erosional N and P fluxes increase at rates of about 15 Gg N yr −1 and 6 Gg P yr −1 , respectively, due to increased extreme rains in the Mississippi/Atchafalaya river basin, and this intensification of erosional N and P fluxes drive the significant increase of riverine PN and PP yields to the northern Gulf of Mexico. With extreme rains projected to increase with warming, erosional nutrient fluxes in the region would likely continue to rise in the future, thus complicating the effort of reducing eutrophication in the inland and coastal waters.

54 ENVIRONMENTAL SCIENCES↗

Shaping the terahertz sound propagation in water under highly directional confinement

Here, we consider the possibility of shaping the high-frequency acoustic propagation in a liquid upon directional confinement. This hypothesis is investigated by inelastic x-ray scattering measurements on water confined in aligned multiwalled carbon nanotubes, in which the momentum transfer was either parallel or orthogonal to the confinement axis. The comparison between the spectra measured in these two scattering geometries highlights the anisotropic nature of the dynamic response of directionally confined water, thus potentially inspiring pathways to shape high-frequency sound propagation in isotropic systems. Finally, a Bayesian analysis of measured spectra unravels close similarities in the phonon dispersions of multiwalled nanotubes and graphite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Crossover from hydrogen to chemical bonding

Hydrogen bonds (H-bonds) can be interpreted as a classical electrostatic interaction or as a covalent chemical bond if the interaction is strong enough. As a result, short strong H-bonds exist at an intersection between qualitatively different bonding descriptions, with few experimental methods to understand this dichotomy. The [F-H-F] − ion represents a bare short H-bond, whose distinctive vibrational potential in water is revealed with femtosecond two-dimensional infrared spectroscopy. It shows the superharmonic behavior of the proton motion, which is strongly coupled to the donor-acceptor stretching and disappears on H-bond bending. In combination with high-level quantum-chemical calculations, we demonstrate a distinct crossover in spectroscopic properties from conventional to short strong H-bonds, which identify where hydrogen bonding ends and chemical bonding begins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Duke Forest FACE (FACTS-I): Meteorological and Soil Data

This dataset, collected from Duke Forest Free Air CO2 Enrichment (FACE) – Forest-Atmosphere Carbon Transfer and Storage (FACTS-I) experiment, includes variables describing the meteorological conditions above canopy, within canopy, and soil depending on the variable. The Duke FACE experiment was located in a loblolly pine (Pinus taeda L.) plantation established in 1983. Naturally regenerated broadleaved species including sweetgum (Liquidambar styraciflua L.) and tulip poplar (Liriodendron tulipifera L.), mostly in the overstory, and winged elm (Ulmus alata Michx.) and red maple (Acer rubrum L.) were common in the understory. The FACE experiment commenced with two plots (plots 7-8) in 1994 (Oren et al. 2001), with six additional plots (plots 1-6) coming online on 27 August 1996. The CO2 enrichment was terminated on 31 October 2010 and post-enrichment data collection continued through 2012. Complete fertilization was applied annually to half of plots 7-8 from 1998 to 2004. The nutrient addition experiment expanded to half of plot 1-6 with a common protocol of N-fertilization in 2005. N-fertilization continued until 2012. The data range varied by sensor availability. A summary of information about variable name and data range can be found in the ‘FileDescription_[variable_name].txt’ files.

54 ENVIRONMENTAL SCIENCES↗

Mosquito Distribution and West Nile Virus Surveillance Results on the Nevada National Security Site in South Central Nevada

A 10-year study (2004-2013) was conducted to determine mosquito distribution and the prevalence of West Nile Virus (WNV) on the Nevada National Security Site (NNSS) in south central Nevada. Mosquito traps baited with dry ice were set overnight at sites where standing water provided potential breeding sites for mosquitoes. Captured mosquitoes were identified to species and tested for WNV. A total of 556 mosquitoes representing 6 species were captured and identified at 20 sites around the NNSS during 124 surveys. A vast majority (89%) of mosquitoes were Culex tarsalis. None of the mosquitoes tested were positive for WNV although 2 samples, both Culiseta inornata, were suspect for WNV in 2005 and 2006, both from Well 3 Pond. Additionally, 24 birds representing 5 species were opportunistically collected and tested for WNV with no positive results. Results from this study reveal patterns of mosquito distribution across the NNSS and suggest that NNSS workers have a very low risk of being exposed to WNV.

60 APPLIED LIFE SCIENCES↗

Multicontinuum Flow Models for Assessing Two-Phase Flow in Containment Science

We present a new pre-processor tool written in Python that creates multicontinuum meshes for PFLOTRAN to simulate two-phase flow and transport in both the fracture and matrix continua. We discuss the multicontinuum modeling approach to simulate potentially mobile water and gas in the fractured volcanic tuffs at Aqueduct Mesa, at the Nevada National Security Site.

58 GEOSCIENCES↗

An Innovative Zero-Liquid Discharge Intermediate-Cold-Liquid Eutectic-Freeze Desalination System

A novel freeze desalination technology is presented for purification of water produced from various industrial processes, including oil and gas extraction. The main innovative idea is introducing a water-immiscible intermediate-cold-liquid (ICL) medium which absorbs the cold from a refrigeration cycle and transfers it to a freezing chamber where it is mixed with brine. The cold ICL enters the freezing chamber at temperatures between -10°C to -30°C. Precooled brine in injected into the freezing chamber and pure water freezes out of the brine upon mixing with the ICL. The rate of freezing inside the chamber is controlled by adjusting the flow rate of the cold ICL relative to the inlet brine. Both eutectic freeze and non-eutectic freezing are possible by controlling the temperature of the freezing chamber. The solid-liquid slurry created in the freezing chamber flows to a filter separation unit after passing through a separation column. The ice crystals are separated from the liquid by a rotary filter device. The collected ice is rinsed by a centrifugal unit. The rinsed ice is melted to produce fresh water. The developed technology resolves the issues common to current freeze-desalination systems while offering superior heat transfer performance ascribed to direct-contact between the cooling medium and the brine in addition to producing solid salt and pure water. The system operates under atmospheric pressure. The low operation temperature minimizes the corrosion issues common in systems exposed to brine. Also, due to the low operating temperature, there are no concerns about evaporation of volatile organics from the produced water during the treatment. The developed technology effectively eliminates the use of chemicals for pretreatment of brine. The system can be constructed from commercially available components. Extensive testing using a lab-scale prototype by using synthetic brine and actual produced water with TDS values from 50,000 ppm to 300,000 ppm showed that freshwater could be achieved with relatively small dependency on the quality of the input brine. The quality of the treated water was found to be mainly a function of the duration of the centrifugal process. Treated water with TDS as low as 200 ppm could be achieved in the tests. Thermo-economic modeling coupled with system level thermochemical process model were developed for prediction of the LCOW. The LCOW was predicted to be $\$$0.50 to $\$$0.90 per barrel of produced water. The potential markets for deployment of the technology are the oil and gas, in-land thermoelectric powerplants, RO desalination plants, and mining industry.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

MOFLUX Intensified Soil Moisture Extremes Decrease Soil Organic Carbon Decomposition: Modeling Archive

This Modeling Archive is in support the publication “Intensified Soil Moisture Extremes Decrease Soil Organic Carbon Decomposition: A Mechanistic Modeling Analysis” (Liang et al., 2021). Here we provide model code, inputs, outputs and evaluation datasets for the Microbial ENzyme Decomposition (MEND) model for the Missouri Ozarks AmeriFlux eddy covariance measurement site (MOFLUX) near Ashland, Missouri USA. The MEND model was developed with explicit representation of microbial and enzyme pools to mechanistically simulate the role of microbial organisms and extracellular enzymes in soil organic carbon (SOC) decomposition. Long-term SOC dynamics under intensified moisture extremes are studied using the MEND model that is parameterized with 11 years of measurements from the MOFLUX forest. The model explicitly represents microbial dormancy and resuscitation, different types of SOC-degrading enzymes, and how they vary with changes in soil moisture (Wang et al. 2015, 2019). A combination of two levels of frequency and severity of soil moisture, as well as a control with normal interannual variability, are used to simulate a range of moisture scenarios over 100 years. The code of Microbial-ENzyme Decomposition (MEND) as well as the input and output data are included in the archive. A user’s manual (MEND_Readme.pdf) is included with instructions for compiling and running the model to simulate soil organic carbon decomposition under various moisture scenarios. This dataset contains the modelling archive contained within a compressed (*.zip) file, a file-level metadata file in comma separate (*.csv) format, and two instructional files in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗

Predicting Rare Earth Element Potential in Produced and Geothermal Waters of the United States via Emergent Self-Organizing Maps

This work applies emergent self-organizing map (ESOM) techniques, a form of machine learning, in the multidimensional interpretation and prediction of rare earth element (REE) abundance in produced and geothermal waters in the United States. Visualization of the variables in the ESOM trained using the input data shows that each REE, with the exception of Eu, follows the same distribution patterns and that no single parameter appears to control their distribution. Cross-validation, using a random subsample of the starting data and only using major ions, shows that predictions are generally accurate to within an order of magnitude. Using the same approach, an abridged version of the U.S. Geological Survey Produced Waters Database, Version 2.3 (which includes both data from produced and geothermal waters) was mapped to the ESOM and predicted values were generated for samples that contained enough variables to be effectively mapped. Results show that in general, produced and geothermal waters are predicted to be enriched in REEs by an order of magnitude or more relative to seawater, with maximum predicted enrichments in excess of 1000-fold. Cartographic mapping of the resulting predictions indicates that maximum REE concentrations exceed values in seawater across the majority of geologic basins investigated and that REEs are typically spatially co-associated. The factors causing this co-association were not determined from ESOM analysis, but based on the information currently available, REE content in produced and geothermal waters is not directly controlled by lithology, reservoir temperature, or salinity.

Engle, Mark A. (ORCID:0000000152587374)↗

Ionic Liquid-Mediated Interfacial Polymerization for Fabrication of Reverse Osmosis Membranes

This study revealed the effects of incorporating ionic liquid (IL) molecules: 1-ethyl, 1-butyl, and 1-octyl-3-methyl-imidazolium chlorides with different alkyl chain lengths, in interfacial polymerization (IP) on the structure and property (i.e., permeate-flux and salt rejection ratio) relationships of resulting RO membranes. The IL additive was added in the aqueous meta-phenylene diamine (MPD; 0.1% w/v) phase, which was subsequently reacted with trimesoyl chloride (TMC; 0.004% w/v) in the hexane phase to produce polyamide (PA) barrier layer. The structure of resulting free-standing PA thin films was characterized by grazing incidence wide-angle X-rays scattering (GIWAXS), which results were correlated with the performance of thin-film composite RO membranes having PA barrier layers prepared under the same IP conditions. Additionally, the membrane surface properties were characterized by zeta potential and water contact angle measurements. It was found that the membrane prepared by the longer chain IL molecule generally showed lower salt rejection ratio and higher permeation flux, possibly due to the inclusion of IL molecules in the PA scaffold. This hypothesis was supported by the GIWAXS results, where a self-assembled surfactant-like structure formed by IL with the longest aliphatic chain length was detected.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geological evaluation and applications of ERTS-1 imagery over Georgia

ERTS-1 70mm and 9 x 9 film negatives are being used by conventional and color enhancement methods as a tool for geologic investigation. Geologic mapping and mineral exploration by conventional methods is very difficult in Georgia. Thick soil cover and heavy vegetation cause outcrops of bed rock to be small, rare and obscure. ERTS imagery, and remote sensing in general have helped delineate: (1) major tectonic boundaries; (2) lithologic contacts; (3) foliation trends; (4) topographic lineaments; and (5) faults. The ERTS-1 MSS imagery yields the greatest amount of geologic information on the Piedomont, Blue Ridge, and Valley and Ridge Provinces of Georgia where topography is strongly controlled by the bedrock geology. ERTS imagery, and general remote sensing techniques, have provided us with a powerful tool to assist geologic research; have significantly increased the mapping efficiency of our field geologists; have shown new lineaments associated with known shear and fault zones; have delineated new structural features; have provided a tool to re-evaluate our tectonic history; have helped to locate potential ground water sources and areas of aquifer recharge; have defined areas of geologic hazards; have shown areas of heavy siltation in major reservoirs; and by its close interval repetition, have aided in monitoring surface mine reclamation activities and the environmental protection of our intricate marshland system.

Pickering, S. M.↗

An ERTS-1 investigation for Lake Ontario and its basin

The author has identified the following significant results. Methods of manual, semi-automatic, and automatic (computer) data processing were evaluated, as were the requirements for spatial physiographic and limnological information. The coupling of specially processed ERTS data with simulation models of the watershed precipitation/runoff process provides potential for water resources management. Optimal and full use of the data requires a mix of data processing and analysis techniques, including single band editing, two band ratios, and multiband combinations. A combination of maximum likelihood ratio and near-IR/red band ratio processing was found to be particularly useful.

Polcyn, F. C.↗

Transport of contaminants in the planetary boundary layer

A planetary boundary layer model is described and used to simulate PBL phenomena including cloud formation and pollution transport in the San Francisco Bay Area. The effect of events in the PBL on air pollution is considered, and governing equations for the average momentum, potential temperature, water vapor mixing ratio, and air contaminants are presented. These equations are derived by integrating the basic equations vertically through the mixed layer. Characteristics of the day selected for simulation are reported, and the results suggest that the diurnally cyclic features of the mesoscale motion, including clouds and air pollution, can be simulated in a readily interpretable way with the model.

Lee, I. Y.↗

Application of snowcovered area to runoff forecasting in selected basins of the Sierra Nevada, California

The author has identified the following significant results. Direct overlay onto 1:1,000,000 prints takes about one third the time of 1:500,000 zone transfer scope analysis using transparencies, but the consistency of the transparencies reduce the time for data analysis. LANDSAT data received on transparencies is better and more easily interpreted than the near real-time data from Quick Look, or imagery from other sources such as NOAA. The greatest potential for water supply forecasting is probably in improving forecast accuracy and in expanding forecast services during the period of snowmelt. Problems of transient snow line and uncertainties in future weather are the main reasons that snow cover area appears to offer little in water supply forecast accuracy improvement during the peroid snowpack accumulation.

Brown, A. J.↗