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PEO restructures water near the polymer, reducing free volume and slowing local water.
We analyze the recent temperature dependent oxygen-oxygen pair-distribution functions from experimental high-precision x-ray diffraction data of bulk water by Skinner et al. [J. Chem. Phys. 141, 214507 (2014)] with particular focus on the intermediate range where small, but significant, correlations are found out to 17 Å. The second peak in the pair-distribution function at 4.5 Å is connected to tetrahedral coordination and was shown by Skinner et al. to change behavior with temperature below the temperature of minimum isothermal compressibility. Here we show that this is associated also with a peak growing at 11 Å which strongly indicates a collective character of fluctuations leading to the enhanced compressibility at lower temperatures. We note that the peak at ∼13.2 Å exhibits a temperature dependence similar to that of the density with a maximum close to 277 K or 4 °C. We analyze simulations of the TIP4P/2005 water model in the same manner and find excellent agreement between simulations and experiment albeit with a temperature shift of ∼20 K.
The growth rate of crystalline ice (CI) in amorphous solid water (ASW) films was investigated using reflection absorption infrared spectroscopy. Two different experiments were set up to measure rates of the crystallization front propagation from the underlying crystalline template upward and from the vacuum interface downward. In one set of experiments, layers of ASW (5% D 2 O in H 2 O) were grown on a CI template and capped with a decane layer. In isothermal experiments from 140 to 150 K, crystallization was observed from the onset (no induction time) and the extent of crystallization increased linearly with time. In a second set of experiments, uncapped ASW films without a CI template were studied. The films were created by placing a 100 ML isotopic layer (5% D 2 O in H 2 O) at various positions in a 1000 ML ASW (H 2 O) film. The CI growth rates obtained from the two configurations (capped films with a CI template and uncapped films without a CI template) are in quantitative agreement. The results support the idea that for ASW films in a vacuum, a crystalline layer forms at the surface that then acts as a CI template for a growth front that moves downward into the film.
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.
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Abstract The rapid depletion of US groundwater resources and rising number of dying wells in the Western US brings attention to the significance of groundwater governance and sustainability restrictions. However, such restrictions on groundwater withdrawals are likely to generate spillover effects causing further environmental stresses in other locations and adding to the complexity of sustainability challenges. The goal of this paper is to improve our understanding of the implications of growing global food demand for local sustainability stresses and the implications of local sustainability policies for local, regional, and global food production, land use, and prices. We employ SIMPLE-G-US (Simplified International Model of agricultural Prices, Land use, and the Environment—Gridded version for the United States) to distangle the significance or remote changes in population and income for irrigation and water resources in the US. Then we examine the local-to-global impacts of potential US groundwater sustainability policies. We find that developments in international markets are significant, as more than half of US sustainability stresses by 2050 are caused by increased commodity demand from abroad. Furthermore, a US sustainable groundwater policy can cause overseas spillovers of US production, thereby potentially contributing to environmental stresses elsewhere, even as groundwater stress in the US is alleviated. These unintended consequences could include deforestation due to cropland expansion, as well as degradation in water quality due to intensification of production in non-targeted areas.
Improving our experimental and theoretical knowledge of electric potentials at liquid-solid boundaries is essential to achieve a deeper understanding of the driving forces behind interfacial processes. Electron holography has proved successful in probing solid-solid interfaces but requires knowledge of the materials’ mean inner potential (MIP, V0), which is a fundamental bulk material property. Combining off-axis electron holography with liquid phase transmission electron microscopy (LPTEM), we provide the first quantitative MIP determination of liquid water V0=+4.48±0.19 V. This value is larger than most theoretical predictions, and to explain the disagreement we assess the dominant factors needed in quantum simulations of liquid water. A precise MIP lays the foundations for nanoscale holographic potential measurements in liquids and provides a benchmark to improve quantum mechanical descriptions of aqueous systems and their interfaces in e.g. electrochemistry, solvation processes and spectroscopy.
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Abstract This study used 20 years of Oklahoma Mesonet data to investigate the changes of near-surface water vapor mixing ratio qυ during the afternoon to evening transition (AET). Similar to past studies, increases in qυ are found to occur near sunset. However, the location, magnitude, and timing of the qυ maximum occurring during the AET are shown to be dependent on the seasonal growth and harvest of vegetation across Oklahoma in the spring and summer months. Particularly, the late spring harvest of winter wheat grown in Oklahoma appears to modify the relative contribution of local and nonlocal processes on qυ. By analyzing time series of qυ during the AET, it is found that the likelihood of a presunset qυ maximum is strongly dependent upon vegetation, soil moisture, wind speed, and cloud cover. Analysis also reveals that the increase in qυ during the AET can increase the parcel conditional instability despite the surface cooling produced by loss of insolation. Next to known changes in low-level wind shear, these changes in instability and moisture demonstrate new ways the AET can modify the presence of the key ingredients relevant to explaining the climatological increase in severe convective storm hazards around sunset.
Pontibacter roseus is a member of genus Pontibacter family Cytophagaceae, class Cytophagia. While the type species of the genus Pontibacter actiniarum was isolated in 2005 from a marine environment, subsequent species of the same genus have been found in different types of habitats ranging from seawater, sediment, desert soil, rhizosphere, contaminated sites, solar saltern and muddy water. Here we describe the features of Pontibacter roseus strain SRC-1 T along with its complete genome sequence and annotation from a culture of DSM 17521 T . In conclusion, the 4,581,480 bp long draft genome consists of 12 scaffolds with 4,003 protein-coding and 50 RNA genes and is a part of Genomic Encyclopedia of Type Strains: KMG-I project.
Boiling water reactors (BWRs) represent approximately one-third of the operating fleet in the United States, contributing significantly towards the global effort in reducing carbon emissions. Even though most of the operating fleet has been in operation for quite some time, continued advancements in new nuclear fuel (such as accident tolerant fuel) or operating regimes (such as power up-rates and higher burnup operation) necessitates similar advancements in modeling and simulation capabilities. Bison, a component of the Virtual Environment for Reactor Applications (VERA), is a high-fidelity fuel performance code able to explore the fuel performance of a wide variety of fuel types in one-, two-, and three-dimensions. Until recently, the code had not been used for analyses of BWRs. Modeling capabilities have been added for Gd-bearing UO{sub 2} and pure zirconium liners. New models have been added based upon the U.S. Nuclear Regulatory Commission (NRC) guide-lines for hydrogen pickup in Zircaloy-2 claddings and pellet-clad mechanical interaction (PCMI) failure during a reactivity insertion accident (RIA), known as a rod drop accident (CRDA) in BWRs. Implementing and/or improving Bison modeling capabilities extended its analytical reach to areas beyond its original intended purpose. This paper demonstrates one of these capabilities as a proof of concept. Recently developed models enable Bison to provide an alternate approach for cladding integrity determination in CRDA evaluations, which currently use bounding conservative estimates. As part of this demonstration, NRC guidance on hydrogen-pickup and PCMI failure models were utilized in this research. Even though more research is needed in establishing right inputs and process in this area, this paper demonstrates Bison's ability to determine cladding integrity in a CRDA evaluation. This first of a kind demonstration is a proof of concept in this area, which could potentially be extended to a number of other areas where a more accurate cladding integrity determination would be needed. (authors)
During the last two years, the Virtual Environment for Reactor Applications (VERA) has been extended to simulate boiling water reactors (BWRs). The thermal hydraulic effects present in BWRs are far more complex than those in pressurized water reactors (PWRs). Therefore, the runtime is significantly increase and convergence behavior worse compared to PWRs. Most of the additional runtime is spent during the first few coupled iterations, when the power shape is still rapidly evolving, dramatically affecting the thermal hydraulics (TH). To alleviate the increased computational expense, a multiscale TH coupling approach was developed in VERA in which a highly efficient, simplified TH model is solved for several coupled iterations until the power shape is partially converged. The simplified solution is used to inform the assembly-wise flow distribution in the high-fidelity TH solver CTF, reducing the amount of work required to properly balance the pressure drop in each channel and reducing runtime for the couple calculation. Because the final TH calculations are performed with CTF, there is ultimately no impact on the accuracy of the converged solution. This paper presents the details of this multiscale TH coupling approach, along with results for a 4x4 array of GE-14 fuel bundles and whole-core coupled simulations of the Hatch core. These two cases show that the multiscale approach dramatically reduces the runtime of coupled BWR simulations. (authors)
To combat the global problem of carbon dioxide emissions, hydrogen is the desired energy vector for the transition to environmentally benign fuel cell power. Water electrolysis (WE) is the major technology for sustainable hydrogen production. Despite the use of renewable solar and wind power as sources of electricity, one of the main barriers for the widespread implementation of WE is the scarcity and high cost of platinum group metals (pgms) that are used to catalyse the cathodic hydrogen evolution reaction (HER) and the anodic oxygen evolution reaction (OER). Hence, the critical pgm-based catalysts must be replaced with more sustainable alternatives for WE technologies to become commercially viable. This critical review describes the state-of-the-art pgm-free materials used in the WE application, with a major focus on phosphides and borides. Several emerging classes of HER and OER catalysts are reviewed and detailed structure-property correlations are comprehensively summarised. The influence of the crystallographic and electronic structures, morphology and bulk and surface chemistry of the catalysts on the activity towards OER and HER is discussed.
With a potential threefold increase in geothermal electricity generation by 2035, geothermal energy is increasingly recognized for its potential to reduce carbon emissions (EIA 2011a). Energy and environmental analyses are critical to developing a robust set of geothermal energy technologies that meet future demand. Previous work has summarized what is currently known about the life-cycle freshwater requirements of geothermal power-generating systems and the water quality of geothermal waters. This report builds upon that work, presenting an assessment of freshwater demand for future growth in utility-scale geothermal power generation and an analysis of freshwater use in low-temperature geopressured geothermal power generation systems. This is part of a larger effort to compare the life-cycle impacts of geothermal electricity generation with other power generation technologies. This report is organized with an introduction followed by two primary analysis sections. The introduction gives the background of the project and its purpose and summarizes the geothermal electricity generation technologies evaluated in this study. These technologies include conventional hydrothermal flash and binary systems, enhanced geothermal systems (EGS), and geopressured geothermal systems.
The two objectives of this project were to 1.demonstrate an affordable path to an ENERGY STAR qualified electric heat pump water heater (HPWH) based on low-global warming potential (GWP) CO 2 refrigerant, and 2.demonstrate an affordable path to a gas-fired absorption-based heat pump water heater with a gas energy factor (EF) greater than 1.0. The first objective has been met, and the project has identified a promising low-cost option capable of meeting the second objective. This report documents the process followed and results obtained in addressing these objectives.