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At least 343 records · Page 19

Hand me the franchise agreement: municipalities add another policy tool to their clean energy toolbox

A growing list of the more than 20,000 municipalities in the United States are considering pathways to achieve renewable energy goals. One emerging trend is for municipalities to incorporate energy objectives into their franchise agreements with an electric service provider. Franchise agreements are contracts between municipalities and utilities that grant the utility authority to serve customers in the municipality. In some cases, municipalities have negotiated renewable energy objectives into these agreements. It is still unclear how many municipalities have exercised this authority and to what effect. From a national dataset of 3500 franchise agreements, we selected five cities that adopted renewable energy or energy efficiency objectives into or alongside their franchise agreements for deeper analysis: Chicago, Illinois; Denver, Colorado; Sarasota, Florida; Minneapolis, Minnesota; and Salt Lake City, Utah. We generated seven key takeaways for other cities considering this pathway to achieve their energy objectives. In summary, municipalities can leverage franchise negotiations to pursue both modest and ambitious clean energy goals (i.e. 100% renewable electricity). This study provides municipalities with critical insight on how they can use this potentially formidable tool to achieve their own energy objectives.

14 SOLAR ENERGY↗

From utility disconnection to universal access

By some estimates, 31% of Americans face some sort of “energy insecurity”, but the full extent of the issue and the magnitude of its effect often difficult to quantify. This case study examines disconnection policies in Minnesota and attempts to extrapolate lessons learned for other states and the nation as a whole. The case study concludes with discussion about the relevance of utility shut off to US universal access.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Energy and mobility impacts of connected autonomous vehicles with co-optimization of speed and powertrain on mixed vehicle platoons

Intersections are known to be traffic bottlenecks where a significant amount of energy consumption could be caused due to deceleration/acceleration in the presence of red signals. With an increased level of connectivity and automation of intelligent transportation systems, connected autonomous vehicles (CAVs) are expected to be able to proactively adjust their driving strategies subject to constraints imposed by the predicted future traffic. As a result, many potential benefits can be achieved, such as improved energy efficiency, enhanced traffic safety, among many others. Notably, the way CAVs are controlled affects the following legacy vehicles (LVs) due to complex traffic dynamics. Here, we are particularly interested in studying the energy and mobility impact of CAVs with an improved traffic prediction method on mixed vehicle platoons at various market penetration rates. Leveraging traffic prediction, CAVs are controlled with co-optimization of their speed and gear position. Specifically, a traffic prediction framework in a rolling horizon fashion is employed based upon a modified Payne–Whitham (PW) model capable of handling mixed traffic consisting of CAVs and LVs. The prediction error of the modified PW model is reduced by 53.62% compared to that of the standard PW model under test scenarios. According to the predicted traffic conditions, speed and gear position of CAVs are co-optimized with the primary goal of minimizing energy consumption when driving on a signalized arterial. The energy benefits achieved by CAVs and the impact of CAVs on LVs behind are studied comprehensively for mixed vehicle platoons. The lead LV follows a real-world speed profile collected on TH-55 in Minnesota. Numerical results show that energy benefits achieved by the vehicle platoon range from 2% to 16%, and a 1% to 5% reduction in travel time for LVs behind CAVs is also observed, at different penetration rates of CAVs in various traffic scenarios. Furthermore, it is observed that CAVs using the proposed eco-driving approach appear to have a positive impact on the LVs behind in terms of energy consumption, regardless of the driving styles of the LVs ahead.

33 ADVANCED PROPULSION SYSTEMS↗

UEMtomaton: A Source-Available Platform to Aid in Start-up of Ultrafast Electron Microscopy Labs

The steady rise in the number of ultrafast electron microscopy (UEM) labs, in addition to the opacity and lack of detailed descriptions of current approaches that would enable point-by-point construction, has created an opportunity for sharing common methods and instrumentation for (for example) automating data acquisition to assist in efficient lab start-up and to learn about common and robust protocols. In the spirit of open sharing of methods, we provide here a description of an entry-level method and user interface (UI) for automating UEM experiments, and we provide access to the source code and scripts (source-available) for ease of implementation or as a starting reference point for those entering or seeking to enter the field (https://github.com/CEMSFlannigan/UEMtomaton/releases/tag/v1.0). Core instrumentation and physical connections in the UEM lab at Minnesota are described. Interface communication schemes consisting of duo server-client pairs between critical components – the optical delay stage and the UEM digital camera – are presented, with emphasis placed on describing the logic and communications sequence designed to conduct automated series acquisitions. An application designed and programmed with C++/CLI as Windows Forms in Microsoft Visual Studio – dubbed UEMtomaton – is also presented. Key to the UI layout is centralization of the automation tasks and establishment of communication within the software rather than by interfacing with each individual workstation. It is our hope that this note provides useful insight for current and future UEM researchers, particularly with respect to generalizability and portability of the approach to emerging labs. Here, we note that while this basic, entry-level approach is certainly not the most sophisticated or comprehensive of those currently in use, we feel there is nevertheless value in clearly communicating a proven straightforward method to hopefully lower the barrier to entry into the field.

47 OTHER INSTRUMENTATION↗

Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem

For this work, we calculated the vertical ionization energies (VIE) of 99 species in two ways to examine the accuracy of several long-range-corrected (LC) hybrid meta functionals in comparison with a gradient approximation (GA), global hybrids, and doubly hybrids. In the category of LC functionals, we examined both those with meta ingredients (i.e., that depend on the kinetic energy density) and those without them. The LC-hybrid meta functionals examined are M11, revM11, M11plus, and ωB97M-V. The reference data used to assess accuracy consist of 95 molecules and 4 atoms in the GW100 set. The two methods studied are the ΔSCF method (involving the difference of neutral and cation self-consistent field (SCF) energies) and the ionization energy theorem (involving the orbital energy of the highest occupied molecular orbital, HOMO). We calculated linear correlation coefficients (r 2 ) and mean absolute deviations (MADs) between each approach and the reference VIE value from the CCSD(T)/def2-TZVPP level of theory. We compared the new LC-hybrid meta calculations to calculations with the 10 functionals in a previous VIE study by Brémond et al. and to the calculations with LC-BLYP (LC-Becke, Lee–Yang–Parr), CAM-B3LYP (Coulomb-attenuating-method Becke-3-parameter Lee–Yang–Parr), LC-ωHPBE, and ωB97X-D. The results show that Minnesota LC-hybrid meta functionals have the smallest mean absolute deviation of ionization energy theorem VIEs with the reference data; the LC-ωHPBE functional also does quite well in this test. This is very encouraging and indicates that LC-hybrid meta functionals would be the best starting points for the tuning strategy that has been shown to be a very good procedure for improving time-dependent density functional calculations, and it also helps explain the good success of LC-hybrid meta functionals for molecular excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne 6+ , and Ne 8+ ?

The development of better approximations to the exact exchange-correlation functional is essential to the accuracy of density functionals. A recent study indicated that functionals with few parameters offer more accurate electron densities than recently developed many-parameter functionals for light closed-shell atomic systems. In this study, we calculated electron densities, their gradients, and Laplacians of Ne, Ne 6+ , and Ne 8+ using 19 electronic structure methods, and we compared them to the CCSD reference results. Two basis sets, namely, aug-cc-pωCV5Z and aug-cc-pV5Z, are utilized in the calculations. We found that the choice of basis set has a significant impact on the errors and rankings of some of the selected methods. The errors of electron densities, their gradients, and Laplacians calculated with the aug-cc-pV5Z basis set are substantially reduced, especially for Minnesota density functionals, as compared to the results using the aug-cc-pωCV5Z basis set (a larger basis set utilized in earlier work (Medvedev et al. Science2017, 355, 49–52)). The rankings of the M06 suite of functionals among the 19 methods are greatly improved with the aug-cc-pV5Z basis set. Furthermore, the performances of the HSE06, BMK, MN12-L, and MN12-SX functionals are also improved with the aug-cc-pV5Z basis set. The M06 suite of functionals is capable of providing accurate electron densities, gradients, and Laplacians using the aug-cc-pV5Z basis set, and thus it is suitable for a wide range of applications in chemistry and physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

Extended symmetry-adapted perturbation theory (XSAPT), in conjunction with empirical “+aiD” potentials fit to ab initio dispersion data, is a low-scaling approach to compute intermolecular interaction energies in noncovalent clusters. One shortcoming is that the aiD atom–atom dispersion potentials are independent of the chemical environment of the atoms in question and therefore neglect nonadditive dispersion effects. These can be significant in large systems, so to account for them we test a simple correction to XSAPT(KS)+aiD, where “KS” indicates the use of Kohn–Sham orbitals. This correction, which can be evaluated at fourth-order cost using double-ζ basis sets, is based on comparing second-order SAPT dispersion with and without a self-consistent charge embedding for the monomer wave functions. The correction amounts to ~1.4 kcal/mol in (H 2 O) 6 but ~5.5 kcal/mol in (H 2 O) 20 . With the nonadditive dispersion correction, XSAPT(KS)+aiD affords errors of ~1 kcal/mol for isomers of F–(H 2 O) 10 and (H 2 O) 20 , where the benchmarks are complete-basis CCSD(T) energies, as well as for ion–water clusters X(H 2 O)n where n ≤ 6 and X = F – , Cl – , SO 4 2– , Li + , Na + , or K + . We also test the MP2 method and a variety of density-functional methods that have been specifically recommended for noncovalent interactions. Among the latter, only ωB97X-V and ωB97M-V can be recommended for ion–water clusters, as mean errors for other popular approaches (including ωB97X-D3 and several Minnesota functionals) exceed 1 kcal/mol. Lastly, we examine clathrate-hydrate host/guest complexes whose mixture of hydrogen bonding and dispersion make them challenging tests for noncovalent quantum chemistry. Although the B97-D2 functional performs best for clathrate hydrates and has been previously recommended in other studies of these inclusion complexes, its performance for other systems examined here is quite poor. We are unable to find a functional whose accuracy is ≲1 kcal/mol accuracy for both clathrate hydrates and ion–water clusters. However, the XSAPT(KS)+aiD method with the nonadditive dispersion correction can achieve this, with a mean error for the clathrate hydrates of 0.3 kcal/mol.

74 ATOMIC AND MOLECULAR PHYSICS↗

A Theoretical Benchmark of the Geometric and Optical Properties for 3d Transition Metal Nanoclusters via Density Functional Theory

Understanding structure–property relationships in atomically precise metal nanoclusters is vital in finding selective and tunable catalysts. Here, in this study, density functional theory (DFT) was used to benchmark seven exchange correlation functionals at different basis sets for 17 atomically precise nanoclusters against experimentally determined geometries, band gaps, and optical gaps. The set contains both monometallic and bimetallic clusters that possess at least two types of 3d transition metals (specifically, Cu, Ni, Fe, or Co). The benchmark highlights that PBE0 is a good functional to use regardless of the basis set, and Minnesota functionals do well with respect to specific metals. Further, while long-range corrected functionals overestimate band and optical gaps, they model absorption features better than the other considered functionals. The study additionally looks at the photoinduced hydrogen evolution reaction (HER) and the CO 2 reduction mechanism on nanoclusters reported from the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tribute to Bruce C. Garrett

This special issue of The Journal of Physical Chemistry B honors the many and wide-ranging contributions of Bruce C. Garrett to theoretical chemistry. Bruce’s contributions have spanned the scope of theoretical chemistry from undergraduate trajectory studies with Don Bunker at UC Irvine, to graduate work on semiclassical reactive dynamics at UC Berkeley with Professor William H. Miller, through postdoctoral studies mainly on chemical reaction theory at the University of Minnesota with one of us, and then on to a long independent career studying a wide array of complex problems, mainly in kinetics and liquid-phase chemistry at Battelle Columbus, at Chemical Dynamics Corporation, and at Pacific Northwest National Laboratory (PNNL). Let's start by recalling some of his research. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.

Dang, Liem X.↗

Optimal Design of Sustainable Ammonia-Based Food–Energy–Water Systems with Nitrogen Management

As the basis for virtually any form of nitrogen fertilizers, ammonia plays a vital role in agriculture; in addition, there has been an increased interest in its use as a carbon-free energy carrier. However, ammonia is also associated with two major environmental concerns: CO 2 emissions from the conventional production process and nitrogen pollution from the excessive use of ammonia-based fertilizers. To mitigate these environmental impacts, we develop an optimization framework for the design of a sustainable ammonia-based agricultural system that synergistically integrates the production of ammonia from renewable resources and effective measures for nitrogen management. The proposed model captures the effect of intermittency by incorporating both design and detailed operational decisions. Here, by applying a multiscale time representation that reduces the problem size and a tailored surrogate model that accurately approximates model nonlinearity, we are able to achieve optimal solutions within reasonable computation times. A computational case study is conducted using real-world data from a local farm in Morris, Minnesota, and the results indicate the trade-off between cost and nitrogen loss. Importantly, we show that practicing effective nitrogen management can significantly reduce the nitrogen loss with only a small increase in net present cost.

10 SYNTHETIC FUELS↗

A Subgrid Approach for Modeling Microtopography Effects on Overland Flow

Microtopography, or heterogeneities in the elevation across scales much smaller than the domain of interest, plays a critical role in surface water retention, surface/subsurface interactions, and runoff. Resolving microtopographic influences on flow requires high–resolution simulations, which are computationally demanding even when considering the surface system in isolation and even more so when surface flow is one component in integrated simulations that couple surface flow with unsaturated subsurface flow. There is thus significant motivation for models that allow the effects of subgrid microtopography to be better represented. Subgrid models modify coarsened models to capture the microtopography–induced nonlinear effects on hydrologic processes. We present a subgrid model that alters the water storage and flow terms in the diffusion wave equation for surface flow. Stochastically generated microtopography with strongly contrasting spatial structure, high–resolution digital elevation maps from a polygonal tundra site on the North Slope of Alaska and a hummocky microtopography from a field site in Northern Minnesota are used to assess the accuracy and applicability of the subgrid model to disparate landscapes. Approaches for determining subgrid model parameters are tested and simulation results using the subgrid model are compared to benchmark fine–scale simulations and to coarse simulations that ignore microtopography. Our findings confirm that a properly parameterized subgrid model greatly improves the coarse–scale representation of hydrographs and total water content in the system. Furthermore, using the polygonal tundra example, we propose and test a strategy for moving to application–relevant spatial scales by combining microtopography classification and a few fine–scale simulations on small subdomains.

54 ENVIRONMENTAL SCIENCES↗

A Modeling Study of Direct and Indirect N 2 O Emissions From a Representative Catchment in the U.S. Corn Belt

Indirect nitrous oxide (N 2 O) emissions from drainage ditches and headwater streams are poorly constrained. Few studies have monitored stream N 2 O emissions and fewer modeling studies have been conducted to simulate stream N 2 O emissions. Here, we determined direct and indirect N 2 O emission modules and a corresponding calibration module for use in the Soil and Water Assessment Tool (SWAT) model, and implemented the expanded SWAT model (termed SWAT-N 2 O) to a representative fourth-stream-order catchment (210 km 2 ) and six first-order stream catchments (0.22–1.83 km 2 ) in southeastern Minnesota. We simulated the spatial and temporal fluctuations of the indirect emissions from streams, identified emission “hot spots” and “hot moments,” and diagnosed the correlations between direct and indirect emissions. We demonstrated that zero-order streams and first-order streams could contribute 0.034–0.066 and 0.011 nmol N 2 O m –2 s –1 (expressed on the basis of unit catchment area) to the total surface emissions, respectively. Emissions from zero-order and first-order streams equal 24–41% of direct emissions from soil, which may explain the emission gap between calculations using top-down and bottom-up methods. Clear spatial patterns were identified for both direct and indirect emissions and their spatial variations were negatively correlated. Our results indicate that the IPCC N 2 O emission factor for streams in the Corn Belt should be increased by 3.2–5.7 times. Increasing precipitation and streamflow in the Corn Belt may potentially increase frequencies of soil anoxic conditions and nitrate leaching to streams, and subsequently increase N 2 O emissions from both soils and streams.

54 ENVIRONMENTAL SCIENCES↗

Modeling the Sources and Transport Processes During Extreme Ammonia Episodes in the U.S. Corn Belt

Abstract Atmospheric ammonia (NH 3 ) is the primary form of reactive nitrogen (N r ) and a precursor of ammonium (NH 4 + ) aerosols. Ammonia has been linked to adverse impacts on human health, the loss of ecosystem biodiversity, and plays a key role in aerosol radiative forcing. The midwestern United States is the major NH 3 source in North America because of dense livestock operations and the high use of synthetic nitrogen fertilizers. Here, we combine tall‐tower (100 m) observations in Minnesota and Weather Research and Forecasting model coupled with Chemistry (WRF‐Chem) modeling to investigate high and low NH 3 emission episodes within the U.S. Corn Belt to improve our understanding of the distribution of emission sources and transport processes. We examined observations and performed model simulations for cases in February through November of 2017 and 2018. The results showed the following: (1) Peak emissions in November 2017 were enhanced by above‐normal air temperatures, implying a Q 10 (i.e., the change in NH 3 emissions for a temperature increase of 10°C) of 2.5 for emissions. (2) The intensive livestock emissions rom northern Iowa, approximately 400 km away from the tall tower, accounted for 17.6% of the abundance in tall‐tower NH 3 mixing ratios. (3) Ammonia mixing ratios in the innermost domain 3 frequently (i.e., 336 hr, 48% of November 2017) exceeded 5.3 ppb, an important air quality health standard. (4) In November 2017, simulated NH 3 net ecosystem exchange (the difference between NH 3 emissions and dry deposition) accounted for 60–65% of gross NH 3 emissions for agricultural areas and was 2.8–3.1 times the emissions of forested areas. (5) We estimated a mean annual NH 3 net ecosystem exchange of 1.60 ± 0.06 nmol · m −2 · s −1 for agricultural lands and −0.07 ± 0.02 nmol · m −2 · s −1 for forested lands. These results imply that future warmer fall temperatures will enhance agricultural NH 3 emissions, increase the frequency of dangerous NH 3 episodes, and enhance dry NH 3 deposition in adjacent forested lands.

Hu, Cheng↗

An Integrative Model for Soil Biogeochemistry and Methane Processes: I. Model Structure and Sensitivity Analysis

Abstract Environmental changes are anticipated to generate substantial impacts on carbon cycling in peatlands, affecting terrestrial‐climate feedbacks. Understanding how peatland methane (CH 4 ) fluxes respond to these changing environments is critical for predicting the magnitude of feedbacks from peatlands to global climate change. To improve predictions of CH 4 fluxes in response to changes such as elevated atmospheric CO 2 concentrations and warming, it is essential for Earth system models to include increased realism to simulate CH 4 processes in a more mechanistic way. To address this need, we incorporated a new microbial‐functional group‐based CH 4 module into the Energy Exascale Earth System land model (ELM) and tested it with multiple observational data sets at an ombrotrophic peatland bog in northern Minnesota. The model is able to simulate observed land surface CH 4 fluxes and fundamental mechanisms contributing to these throughout the soil profile. The model reproduced the observed vertical distributions of dissolved organic carbon and acetate concentrations. The seasonality of acetoclastic and hydrogenotrophic methanogenesis—two key processes for CH 4 production—and CH 4 concentration along the soil profile were accurately simulated. Meanwhile, the model estimated that plant‐mediated transport, diffusion, and ebullition contributed to ∼23.5%, 15.0%, and 61.5% of CH 4 transport, respectively. A parameter sensitivity analysis showed that CH 4 substrate and CH 4 production were the most critical mechanisms regulating temporal patterns of surface CH 4 fluxes both under ambient conditions and warming treatments. This knowledge will be used to improve Earth system model predictions of these high‐carbon ecosystems from plot to regional scales.

58 GEOSCIENCES↗

Incorporating Microtopography in a Land Surface Model and Quantifying the Effect on the Carbon Cycle

Abstract Northern peatlands are a terrestrial carbon store, with an annual sink of 0.1 Pg C yr −1 and a total storage estimate of 547 Pg C. Northern peatlands are also major contributors of atmospheric methane. Most land surface models do not accurately represent peatland carbon emissions, partly because they do not represent the hydrologic cycle and/or microtopography adequately. Interactions between water table depth and microtopography in peatlands influence decomposition and modulate CO 2 and CH 4 fluxes. A modified version of the land surface component of the Energy Exascale Earth System Model, was recently created to represent the microtopography and hydrology of a raised dome bog in northern Minnesota, USA. In this study, three microtopographic parameters are analyzed in the modified version: hummock height, hummock‐hollow spacing, and percent hollow. Terrestrial laser scanning observations are used to set uncertainty bounds for these parameters. Our model experiment results suggest that carbon‐related quantities of interest (QOI) were typically the most sensitive to hummock height, and those QOI (especially net ecosystem exchange, NEE) were sensitive to interactions between parameters. Furthermore, NEE was most relatively influenced by microtopographic parameters in the model, varying by 35%. We found that increasing hummock height resulted in more C being stored in plant tissue and less in soil organic matter. This coincided with decreases in Sphagnum and increases in Picea and shrub net primary production. These results suggest that future studies may consider extending prognostic capabilities of carbon cycling by incorporating hummock hollow microtopography into earth system models.

58 GEOSCIENCES↗

Warming shifts ‘worming’: effects of experimental warming on invasive earthworms in northern North America

Climate change causes species range shifts and potentially alters biological invasions. The invasion of European earthworm species across northern North America has severe impacts on native ecosystems. Given the long and cold winters in that region that to date supposedly have slowed earthworm invasion, future warming is hypothesized to accelerate earthworm invasions into yet non-invaded regions. Alternatively, warming-induced reductions in soil water content (SWC) can also decrease earthworm performance. We tested these hypotheses in a field warming experiment at two sites in Minnesota, USA by sampling earthworms in closed and open canopy in three temperature treatments in 2010 and 2012. Structural equation modeling revealed that detrimental warming effects on earthworm densities and biomass could indeed be partly explained by warming-induced reductions in SWC. The direction of warming effects depended on the current average SWC: warming had neutral to positive effects at high SWC, whereas the opposite was true at low SWC. Our results suggest that warming limits the invasion of earthworms in northern North America by causing less favorable soil abiotic conditions, unless warming is accompanied by increased and temporally even distributions of rainfall sufficient to offset greater water losses from higher evapotranspiration.

Science & Technology - Other Topics↗

Cloud chamber visualization of primary cosmic rays

From 1948 until 1963, cloud chambers were carried to the top of the atmosphere by balloons. From these flights, which were begun by Edward P. Ney at the University of Minnesota, came the following results: discovery of heavy cosmic ray nuclei, development of scintillation and cherenkov detectors, discovery of cosmic ray electrons, and studies of solar proton events. The history of that era is illustrated here by cloud chamber photographs of primary cosmic rays.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Student research with 400keV beams: {sup 13}N radioisotope production target development

The AN400 Van de Graaff accelerator at the Minnesota State University, Mankato, Applied Nuclear Science Lab has demonstrated utility as an accessible and versatile platform for student research. Despite the limits of low energy, the research team successfully developed projects with applications to the wider radioisotope production community. A target system has been developed for producing and extracting {sup 13}N by the {sup 12}C(d,n){sup 13}N reaction below 400keV. The system is both reusable and robust, with future applications to higher energy machines producing this important radioisotope for physiological imaging studies with Positron Emission Tomography. Up to 36({+-}1)% of the {sup 13}N was extracted from the graphite matrix when 35 A current was externally applied to the graphite target while simultaneously flushing the target chamber with CO{sub 2} gas.

07 ISOTOPE AND RADIATION SOURCES↗