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At least 1,441 records · Page 80

Uncertainty analysis for techno-economic and life-cycle assessment of wet waste hydrothermal liquefaction with centralized upgrading to produce fuel blendstocks

Wet waste hydrothermal liquefaction is a promising technology for producing transportation fuels with much lower greenhouse gases emissions than petroleum-based fuels. However, its techno-economic and life cycle assessment are primarily based on laboratory scale testing data, subject to considerable uncertainties, and even bias, due to knowledge gaps. Here, a preliminary uncertainty analysis of key economic measures was conducted based on the 2019 state-of-technology model for biocrude production. Building on the preliminary analysis, this work presents a comprehensive uncertainty analysis in both economic and environmental measures of the entire supply chain of wet waste hydrothermal liquefaction to fuel blendstocks including biocrude upgrading based on the 2021 state-of-technology model. The analysis includes the most recent developments in hydrothermal liquefaction and biocrude upgrading technologies and Monte Carlo simulation based on an integrated model system including an improved reactor yield model, reduced-order process model, discounted cash flow economic model and simplified life-cycle assessment model. The estimated biocrude yield ranges from 42.2% to 52.4% with a median of 47.3%. The estimated fuel yield ranges from 34.7% to 42.7% with a median of 38.7%. The estimated minimum fuel selling price ranges from $\$ $2.28/gge to $\$ $3.45/gge with a median of $\$ $2.80/gge. Relative to petroleum-derived diesel, the estimated reduction in supply chain greenhouse gas emissions ranges from 73.4% to 81.8% with a median of 77.7%. Compared to the 2019 state-of-technology analysis, a significant improvement in biocrude selectivity and economic measures and reduction in uncertainties were achieved due to the incorporation of additional continuous experimental data sets, technology development and de-risking, and improvement in model accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of Equation-of-States on Supercritical CO2 Combustion Mixtures

Abstract Fossil fuel based direct-fired supercritical CO2 (sCO2) cycles are gaining the attention of industry, academia, and government due to their remarkable efficiency and carbon capture at high-source temperatures. Modeling plays an important role in the development of sCO2 combustors because experiments are very expensive at the designed operating conditions of these direct-fired cycles. Inaccurate density estimates are detrimental to the simulation output. Hence, this work focuses on comprehensive evaluation of the influence and applicability of various equation-of-states (EOS) which are being used in the supercritical combustion modeling literature. A state-of-the-art supercritical combustion modeling methodology is used to simulate counter-flow supercritical CO2 flames by using various equation-of-states. The results show that using the corresponding state principle to evaluate compressibility factor is not accurate. Also, van der Waal type EOSs predictions can be as accurate as complex Benedict–Webb–Rubin EOSs; hence van der Waal EOSs are more suitable to simulate sCO2 combustor simulations. Non-ideal effects are significant under the operating conditions considered in this work. The choice of EOS significantly influences the flame structure and heat release rate. Also, assuming the binary interaction parameter as zero is reasonable in sCO2 combustion simulations.

Energy & Fuels↗

A Supply Chain Road Map for Offshore Wind Energy in the United States

"A Supply Chain Road Map for Offshore Wind Energy in the United States" identifies pathways to developing a domestic offshore wind supply chain that can manufacture and deploy the major components needed to set the United States on a pathway to installing 30 GW of offshore wind by 2030 and 110 GW by 2050. The report estimates that this supply chain could require an investment of at least $\$$22.7 billion this decade to meet an annual demand for components, ports, and vessels in 2030. Although this is a considerable investment, it could allow the industry to install around $\$$100 billion worth of offshore wind this decade by reducing risk of delays due to global supply chain bottlenecks and creating a robust network of assets that will continue to be effective well beyond 2030. The United States would need at least 34 manufacturing facilities employing 10,000 workers, 39,000 jobs in the supporting supply chain, 10 marshaling ports, 4-6 dedicated wind turbine installation vessels, 4-6 dedicated heavy-lift vessels, and 4-8 U.S.-flagged specialized feeder barges to come online this decade to support an average annual deployment of 4-6 gigawatts offshore wind capacity per year. This supply chain could be developed in 6-9 years, but would require near-term decision making and efficient permitting and planning to strategically develop these resources by 2030. Additional investment and expansion would be required in the 2030s as the sector expands into new regions (such as the Gulf of Mexico) and new technologies (such as larger wind turbines and floating wind energy projects). Furthermore, the planning process needs to meaningfully engage with communities that will be impacted by supply chain expansion to achieve just outcomes and maximize benefits to these stakeholders, which will result in a more equitable and sustainable supply chain. While U.S. offshore wind has made significant progress in recent years, remaining supply chain challenges include uncertainty surrounding deployment and procurement timelines; a lack of port and vessel infrastructure; and limitations in the available workforce, supporting supplier networks, and energy justice best practices. However, many of these problems can be addressed through improved communication between key stakeholder groups, support from federal and state governments, and forward-thinking designs of supply chain assets to accommodate future technology changes for fixed-bottom and floating offshore wind. Although it is a significant task, developing these domestic capabilities represents a once-in-a-generation opportunity to contribute to a decarbonized energy future and also create massive economic benefits that are distributed throughout the country.

17 WIND ENERGY↗

Comment on ‘Carbon Intensity of corn ethanol in the United States: state of the science’

Abstract In their recent contribution, Scully et al (2021 Environ. Res. Lett. 16 043001) review and revise past life cycle assessments of corn-grain ethanol’s carbon (C) intensity to suggest that a current ‘central best estimate’ is considerably less than all prior estimates. Their conclusion emerges from selection and recombination of sector-specific greenhouse gas emission predictions from disparate studies in a way that disproportionately favors small values and optimistic assumptions without rigorous justification nor empirical support. Their revisions most profoundly reduce predicted land use change (LUC) emissions, for which they propose a central estimate that is roughly half the smallest comparable value they review (figure 1). This LUC estimate represents the midpoint of (a) values retained after filtering the predictions of past studies based on a set of unfounded criteria; and (b) a new estimate they generate for domestic (i.e. U.S.) LUC emissions. The filter the authors apply endorses a singular means of LUC assessment which they assert as the ‘best practice’ despite a recent unacknowledged review (Malins et al 2020 J. Clean. Prod. 258 120716) that shows this method almost certainly underestimates LUC. Moreover, their domestic C intensity estimate surprisingly suggests that cropland expansion newly sequesters soil C, counter to ecological theory and empirical evidence. These issues, among others, prove to grossly underestimate the C intensity of corn-grain ethanol and mischaracterize the state of our science at the risk of perversely affecting policy outcomes.

Spawn-Lee, Seth A. (ORCID:0000000188215345)↗

Efficient First-Order Algorithms for Large-Scale, Non-Smooth Maximum Entropy Models with Application to Wildfire Science

Maximum entropy (MaxEnt) models are a class of statistical models that use the maximum entropy principle to estimate probability distributions from data. Due to the size of modern data sets, MaxEnt models need efficient optimization algorithms to scale well for big data applications. State-of-the-art algorithms for MaxEnt models, however, were not originally designed to handle big data sets; these algorithms either rely on technical devices that may yield unreliable numerical results, scale poorly, or require smoothness assumptions that many practical MaxEnt models lack. In this paper, we present novel optimization algorithms that overcome the shortcomings of state-of-the-art algorithms for training large-scale, non-smooth MaxEnt models. Our proposed first-order algorithms leverage the Kullback–Leibler divergence to train large-scale and non-smooth MaxEnt models efficiently. For MaxEnt models with discrete probability distribution of n elements built from samples, each containing m features, the stepsize parameter estimation and iterations in our algorithms scale on the order of O(mn) operations and can be trivially parallelized. Moreover, the strong ℓ1 convexity of the Kullback–Leibler divergence allows for larger stepsize parameters, thereby speeding up the convergence rate of our algorithms. To illustrate the efficiency of our novel algorithms, we consider the problem of estimating probabilities of fire occurrences as a function of ecological features in the Western US MTBS-Interagency wildfire data set. Our numerical results show that our algorithms outperform the state of the art by one order of magnitude and yield results that agree with physical models of wildfire occurrence and previous statistical analyses of wildfire drivers.

Physics↗

Biophysical characterization and a roadmap towards the NMR solution structure of G0S2, a key enzyme in non-alcoholic fatty liver disease

In the United States non-alcoholic fatty liver disease (NAFLD) is the most common form of chronic liver disease, affecting an estimated 80 to 100 million people. It occurs in every age group, but predominantly in people with risk factors such as obesity and type 2 diabetes. NAFLD is marked by fat accumulation in the liver leading to liver inflammation, which may lead to scarring and irreversible damage progressing to cirrhosis and liver failure. In animal models, genetic ablation of the protein G0S2 leads to alleviation of liver damage and insulin resistance in high fat diets. The research presented in this paper aims to aid in rational based drug design for the treatment of NAFLD by providing a pathway for a solution state NMR structure of G0S2. Here we describe the expression of G0S2 in an E. coli system from two different constructs, both of which are confirmed to be functionally active based on the ability to inhibit the activity of Adipose Triglyceride Lipase. In one of the constructs, preliminary NMR spectroscopy measurements show dominant alpha-helical characteristics as well as resonance assignments on the N-terminus of G0S2, allowing for further NMR work with this protein. Additionally, the characterization of G0S2 oligomers are outlined for both constructs, suggesting that G0S2 may defensively exist in a multimeric state to protect and potentially stabilize the small 104 amino acid protein within the cell. This information presented on the structure of G0S2 will further guide future development in the therapy for NAFLD.

59 BASIC BIOLOGICAL SCIENCES↗

Application of an equation‐oriented framework to formulate and estimate parameters of chemical looping reaction models

Abstract Accurate, predictive reaction models are critical for the design and optimization of chemical looping combustion (CLC) reactors. The formulation and estimation of kinetic parameters for these reaction models using a first‐principles equation‐oriented (EO) approach is particularly beneficial as large amounts of experimental data spanning process‐relevant conditions can be used to estimate parameters in a computationally tractable way. This work demonstrates the application of a novel EO framework to develop reduction reaction kinetic models of an iron‐based CLC oxygen carrier (OC). An optimization problem is formulated to estimate kinetic parameters that provide the best fit to the experimental data. The model predicts the state of the OC with mean square error values of 2.5%–4.4% across the full range of validation data, including multiple reduction cycles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Automated extraction of interfacial dislocations and disconnections from atomistic data

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

36 MATERIALS SCIENCE↗

PINN surrogate of Li-ion battery models for parameter inference, Part II: Regularization and application of the pseudo-2D model

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of ~2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. Finally, in the low-data availability scenario, the testing error was estimated to ~2 mV for the SPM surrogate and ~10 mV for the P2D surrogate which could be mitigated with additional data.

25 ENERGY STORAGE↗

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Microkinetic models for catalytic systems require estimation of many thermodynamic and kinetic parameters that can be calculated for isolated species and transition states using ab initio methods. However, the presence of nearby coadsorbates on the surface can dramatically alter these thermodynamic and kinetic parameters causing them to be dependent on species coverage fractions. As there are combinatorially many coadsorbed configurations on the surface, computing the coverage dependence of these parameters is far less straightforward. We present a framework for generating and applying machine learning models to predict coverage-dependent parameters for microkinetic models. Our toolkit enables automatic calculation and evaluation of coadsorbed configurations allowing us to sample 2,000 coadsorbed adsorbates and transition states (TSs) for a diverse set of 9 reactions on Cu(111), a challenging surface, with four possible coadsorbates. This dataset was then used to train subgraph isomorphic decision trees (SIDTs) to predict the stability and association energy of configurations. We were able to achieve mean absolute errors (MAEs) of 0.106 eV on adsorbates, 0.172 eV on TSs, and due to natural error cancellation in SIDTs for relative properties, 0.130 eV on reaction energies and 0.180 eV on activation barriers. In conclusion, we describe how to use these models to predict coverage-dependent corrections for adsorbates and TSs and demonstrate on H*, HO*, and O* comparing the generated SIDT model with an iteratively refined version.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Revisiting the Role of Mobile Ion Size for the Activation Barrier of Charge Transport in Single Ion Conducting Polymers

The development of polymer electrolytes for energy storage and conversion technologies requires a fundamental understanding of the material parameters controlling the energy barriers for ion transport. In glassy polymers, these activation barriers are usually extracted by using Arrhenius procedures. However, our recent studies of single ion conducting polymers reveal that this traditional Arrhenius description provides anomalously small prefactors, an issue that is widely disregarded in the literature. Here, to address it, an alternative approach was introduced for extracting the effective activation barrier E by imposing a physically valid limit (∼10 –13 s) for the ion hopping attempt time. Two consequences of this recent approach are that in polymer electrolytes (i) E is significantly (∼30–40%) lower than the barrier estimated using traditional Arrhenius fits and (ii) E displays significant temperature dependence even in the glassy state. Under these circumstances, we are revisiting the role of ion size, glass transition temperature T g , and dielectric and elastic constants of the polymer matrix on the effective activation barriers for ion transport as extracted using the recently proposed approach and highlight the differences from the picture that previously emerged based on simplistic apparent Arrhenius analysis. To this end, we investigate cation transport in three families of single ion conducting trifluoromethane sulfonimide-based polyanions with varied T g . Our results indicate that E decreases with mobile cation size and is highly sensitive to changes in the dielectric permittivity of the matrix, even for large cations. These insights call for revisions of many earlier results based on apparent Arrhenius fits as the proposed approach can provide more accurate guidance for the design of polymer electrolytes with enhanced ionic conductivity.

energy barrier↗

Quantitative Precipitation Estimation of Extremes in CONUS With Radar Data

When constructing an accurate, continental, in-situ-based, kilometer-scale, long-term record of the precipitation field and its spatiotemporal changes remains a significant challenge. Here, we determine the extreme-value behavior of the NEXRAD Stage IV radar-based quantitative precipitation estimate. We find that the climatology of 5-year daily return values in the contiguous United States East of the Rocky Mountains shows only slight variability on spatial scales smaller than (Formula presented.) ~100 km. In light of this finding, we test whether rain-gauge-only daily precipitation data sets can produce accurate extreme-value behavior at spatial scales finer than the spacing between gauges. We find that the 5-year daily return values are accurate at locations far from rain gauges only if the interpolation between gauges is carried out appropriately for extremes. Precipitation statistics derived from in-situ rain gauge data are therefore of sufficient spatial resolution to faithfully capture daily extremes over much of the eastern United States.

54 ENVIRONMENTAL SCIENCES↗

Impacts of climate change, population growth, and power sector decarbonization on urban building energy use

Climate, technologies, and socio-economic changes will influence future building energy use in cities. However, current low-resolution regional and state-level analyses are insufficient to reliably assist city-level decision-making. Here we estimate mid-century hourly building energy consumption in 277 U.S. urban areas using a bottom-up approach. The projected future climate change results in heterogeneous changes in energy use intensity (EUI) among urban areas, particularly under higher warming scenarios, with on average 10.1–37.7% increases in the frequency of peak building electricity EUI but over 110% increases in some cities. For each 1 °C of warming, the mean city-scale space-conditioning EUI experiences an average increase/decrease of ~14%/ ~ 10% for space cooling/heating. Heterogeneous city-scale building source energy use changes are primarily driven by population and power sector changes, on average ranging from –9% to 40% with consistent south–north gradients under different scenarios. Across the scenarios considered here, the changes in city-scale building source energy use, when averaged over all urban areas, are as follows: –2.5% to –2.0% due to climate change, 7.3% to 52.2% due to population growth, and –17.1% to –8.9% due to power sector decarbonization. Our findings underscore the necessity of considering intercity heterogeneity when developing sustainable and resilient urban energy systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Simulations of saturated MHD activity in the HBT-EP tokamak

The NIMROD code is used to perform simulations of MHD activity in the HBT-EP tokamak, including the effect of a resistive wall. Linear simulations are conducted to scan current and pressure profiles to establish self-consistent baseline equilibria that result in MHD instabilities with low error between experimental diagnostics and synthetic equivalents. A family of such equilibria is found with relatively peaked current and pressure profiles. Nonlinear simulations are performed using the optimal equilibrium, which is linearly unstable to a Resistive Wall Mode—stable in the ideal wall limit and with an Alfvénic growth rate in the no-wall limit. Using resistive wall boundary conditions, nonlinear Hall MHD simulations yield a rotating, saturated n=1 mode similar to the type observed experimentally in HBT-EP discharges. An n=1 mode around the q=2 surface mediates a localized axisymmetric perturbation that flattens the plasma current from a linearly unstable state to a 3D, rotating, stable state. During the saturated period, periodic changes in inter-diagnostic phase lag allow for qualitative estimations of effective, macroscopic transport coefficients used in MHD closure models and could be extended to model post-disruption MHD structure rotation after thermal quenches seen in HBT-EP.

Arnold, David A. (ORCID:0009000059535761)↗

Further adoption of conservation tillage can increase maize yields in the western US Corn Belt

Conservation tillage can reduce soil erosion, increase soil health, and decrease labor and fuel input costs. Despite these benefits, potential yield impacts remain an important concern for farmers considering adoption. Previous research suggests that conservation tillage is likely to have the largest yield benefits in more arid conditions, but a lack of field-level analyses across climatic, management and soil conditions limits confidence in such predictions. Satellite imagery provides the opportunity to monitor agricultural lands at sub-field resolution across large spatial scales and wide environmental gradients. Here we investigate the maize yield impacts of conservation tillage in the semi-arid western US Corn Belt, using sub-field resolution datasets on tillage practices and crop yields derived from satellite data spanning four states (Nebraska, Kansas, South Dakota, and North Dakota) between 2008 and 2020. On these datasets, we estimate heterogenous yield outcomes for several thousand maize fields across gradients in climate, soil quality and irrigation status by using a causal forests analysis, an adaptation of the random forests machine-learning algorithm for causal inference on observational data. We find that long-term adoption of conservation tillage increased rainfed maize yields by an average of 9.9% in the region. Impacts on irrigated yields were small and not statistically significant. These results, along with an analysis of variables related to greater than average yield benefits, indicate that improved water infiltration and retention are the primary reasons for conservation tillage benefits. Despite yield benefits, many fields estimated to see increased yields under long term low till have not adopted the practice. Therefore, we identify specific counties likely to benefit most from increased levels of adoption. Our results strengthen the understanding of the impacts of conservation agriculture on crop yields and help define environments and counties most likely to benefit from conservation tillage.

54 ENVIRONMENTAL SCIENCES↗

3D-equivariant graph neural networks for protein model quality assessment

Quality assessment (QA) of predicted protein tertiary structure models plays an important role in ranking and using them. With the recent development of deep learning end-to-end protein structure prediction techniques for generating highly confident tertiary structures for most proteins, it is important to explore corresponding QA strategies to evaluate and select the structural models predicted by them since these models have better quality and different properties than the models predicted by traditional tertiary structure prediction methods. We develop EnQA, a novel graph-based 3D-equivariant neural network method that is equivariant to rotation and translation of 3D objects to estimate the accuracy of protein structural models by leveraging the structural features acquired from the state-of-the-art tertiary structure prediction method—AlphaFold2. We train and test the method on both traditional model datasets (e.g. the datasets of the Critical Assessment of Techniques for Protein Structure Prediction) and a new dataset of high-quality structural models predicted only by AlphaFold2 for the proteins whose experimental structures were released recently. Our approach achieves state-of-the-art performance on protein structural models predicted by both traditional protein structure prediction methods and the latest end-to-end deep learning method—AlphaFold2. It performs even better than the model QA scores provided by AlphaFold2 itself. The results illustrate that the 3D-equivariant graph neural network is a promising approach to the evaluation of protein structural models. Integrating AlphaFold2 features with other complementary sequence and structural features is important for improving protein model QA.

59 BASIC BIOLOGICAL SCIENCES↗

IGM damping wing constraints on the tail end of reionization from the enlarged XQR-30 sample

ABSTRACT The attenuation of Lyα photons by neutral hydrogen in the intergalactic medium (IGM) at z ≳ 5 continues to be a powerful probe for studying the epoch of reionization. Given a framework to estimate the intrinsic (true) Lyα emission of high-z sources, one can infer the ionization state of the IGM during reionization. In this work, we use the enlarged XQR-30 sample of 42 high-resolution and high signal-to-noise quasar spectra between $5.8\lesssim \, z\lesssim \, 6.6$ obtained with VLT/X-shooter to place constraints on the IGM neutral fraction. This is achieved using our existing Bayesian QSO reconstruction framework which accounts for uncertainties such as the: (i) posterior distribution of predicted intrinsic Lyα emission profiles (obtained via covariance matrix reconstruction of the Lyα and N v emission lines from unattenuated high-ionization emission line profiles; C iv, Si iv + O iv], and C iii]) and (ii) distribution of ionized regions within the IGM using synthetic damping wing profiles drawn from a 1.63 Gpc3 reionization simulation. Following careful quality control, we used 23 of the 42 available QSOs to obtain constraints/limits on the IGM neutral fraction during the tail-end of reionization. Our median and 68th percentile constraints on the IGM neutral fraction are: $0.20\substack{+0.14 -0.12}$ and $0.29\substack{+0.14 -0.13}$ at z = 6.15 and 6.35. Further, we also report 68th percentile upper limits of $\bar{x}_{\mathrm{H\, {\small I}}{}} \lt 0.21$, 0.20, 0.21, and 0.18 at z = 5.8, 5.95, 6.05, and 6.55. These results imply reionization is still ongoing at $5.8\lesssim \, z\lesssim \, 6.55$, consistent with previous results from XQR-30 (dark fraction and Lyα forest) along with other observational probes considered in the literature.

Greig, B. (ORCID:0000000240852094)↗

Generalized measure of quantum Fisher information

Here, we present a lower bound on the quantum Fisher information (QFI) which is efficiently computable on near-term quantum devices. This bound itself is of interest, as we show that it satisfies the canonical criteria of a QFI measure. Specifically, it is essentially a QFI measure for subnormalized states, and hence it generalizes the standard QFI in this sense. Our bound employs the generalized fidelity applied to a truncated state, which is constructed via the m largest eigenvalues and their corresponding eigenvectors of the probe quantum state ρ θ . Focusing on unitary families of exact states, we analyze the properties of our proposed lower bound, and demonstrate its utility for efficiently estimating the QFI.

97 MATHEMATICS AND COMPUTING↗