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All sources NASA NTRS DOE OSTI

DOE OSTI2018

Structure- and Physics-Preserving Reductions of Power Grid Models

The large size of multiscale, distribution and transmission, power grids hinders fast systemwide estimation and real-time control and optimization of operations. This paper studies graph reduction methods of power grids that are favorable for fast simulations and follow-up applications. While the classical Kron reduction has been successful in reduced order modeling of power grids with traditional, hierarchical design, the selection of reference nodes for the reduced model in a multiscale, distribution and transmission, network becomes ambiguous. In this work we extend the use of the iterative Kron reduction by utilizing the electric grid's graph topology for the selection of reference nodes, consistent with the design features of multiscale networks. Additionally, we propose further reductions by aggregation of coherent subnetworks of triangular meshes, based on the graph topology and network characteristics, in order to preserve currents and build another power-flow equivalent network. Our reductions are achieved through the use of iterative aggregation of subgraphs that include general tree structures, lines, and triangles. Important features of our reduction algorithms include that (i) the reductions are either equivalent to the Kron reduction or otherwise produce a power-flow equivalent network; (ii) due to the mentioned power-flow equivalence, the reduced network can model the dynamic of the swing equations for a lossless, inductive, steady state network; (iii) the algorithms efficiently utilize hash tables to store the sequential reduction steps. The third feature allows for easy reintroduction of detailed models into the reduced, conceptual network and makes the final reduced order model backward compatible with a sequence of intermediate, partially reduced networks with varying resolution---the ordered sequence of iterative reductions corresponds to a sequence of reduced order models. The performance of our graph reduction algorithms and features of the reduced grids are discussed on a real-word transmission and distribution grid. We produce visualizations of the reduced models through open source libraries and release our reduction algorithms with example code and toy data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Comparative Analysis of Standard and Advanced USL Methodologies for Nuclear Criticality Safety

The American National Standards Institute/American Nuclear Society national standards 8.1 and 8.24 provide guidance on the requirements and recommendations for establishing confidence in the results of the computerized models used to support operation with fissionable materials. By design, the guidance is not prescriptive, leaving freedom to the analysts to determine how the various sources of uncertainties are to be statistically aggregated. Due to the involved use of statistics entangled with heuristic recipes, the resulting safety margins are often difficult to interpret. Also, these technical margins are augmented by additional administrative margins, which are required to ensure compliance with safety standards or regulations, eliminating the incentive to understand their differences. With the new resurgent wave of advanced nuclear systems, e.g., advanced reactors, fuel cycles, and fuel concepts, focused on economizing operation, there is a strong need to develop a clear understanding of the uncertainties and their consolidation methods to reduce them in manners that can be scientifically defended. In response, the current studies compare the analyses behind four notable methodologies for upper subcriticality limit estimation that have been documented in the nuclear criticality safety literature: the parametric, nonparametric, Whisper, and TSURFER methodologies. Specifically, the work offers a deep dive into the various assumptions of the noted methodologies, their adequacies, and their limitations to provide guidance on developing confidence for the emergent nuclear systems that are expected to be challenged by the scarcity of experimental data. Here, to limit the scope, the current work focuses on the application of these methodologies to criticality safety experiments, where the goal is to calculate a bias, a bias uncertainty, and a tolerance limit for k eff in support of determining an upper subcriticality limit for nuclear criticality safety.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2026

Preliminary Assessment for the Electric Load Shifting Potential of Integrating Thermal Energy Storage with Heat Pumps in Residential Buildings in Texas of United States

The widespread adoption of electric-driven heat pumps for heating and cooling is expected to significantly increase electric demand. Cooling electric demand will result in an increase in peak hours electric loads, placing additional strain on the grid during peak hours. This challenge, combined with the current rapidly increasing demand from data centers, exacerbates the electric demand duck curve problem. Integrating thermal energy storage (TES) with heat pump can shift electric use for heating and cooling from peak to off-peak hours of the electric grid, which can help flatten the daily electric demand profile of a building. This paper presents a novel design that integrates heat pump with TES (HP-TES), which uses phase change materials (PCM). Heat pump charges TES by melting or freezing PCM during off-peak hours when there is no thermal demand from the building. TES is then discharged (i.e., by freezing or melting PCM) during peak hours to provide a more favorable heat source or heat sink for the heat pump to meet the thermal demand of the building with lower electricity use than conventional air-source heat pumps. Computer simulations were developed to predict the performance of HP-TES applied to a typical single-family house in the US. The building-level simulation results were scaled up to preliminarily assess the aggregated impacts of deploying HP-TES across all single-family houses in Texas of the United States, including reduction of peak demand of the electric grid.

Anees, Fady [ORNL]↗

DOE OSTI2013

A knowledge based approach to matching human neurodegenerative disease and animal models

Neurodegenerative diseases present a wide and complex range of biological and clinical features. Animal models are key to translational research, yet typically only exhibit a subset of disease features rather than being precise replicas of the disease. Consequently, connecting animal to human conditions using direct data-mining strategies has proven challenging, particularly for diseases of the nervous system, with its complicated anatomy and physiology. To address this challenge we have explored the use of ontologies to create formal descriptions of structural phenotypes across scales that are machine processable and amenable to logical inference. As proof of concept, we built a Neurodegenerative Disease Phenotype Ontology (NDPO) and an associated Phenotype Knowledge Base (PKB) using an entity-quality model that incorporates descriptions for both human disease phenotypes and those of animal models. Entities are drawn from community ontologies made available through the Neuroscience Information Framework (NIF) and qualities are drawn from the Phenotype and Trait Ontology (PATO). We generated ~1200 structured phenotype statements describing structural alterations at the subcellular, cellular and gross anatomical levels observed in 11 human neurodegenerative conditions and associated animal models. PhenoSim, an open source tool for comparing phenotypes, was used to issue a series of competency questions to compare individual phenotypes among organisms and to determine which animal models recapitulate phenotypic aspects of the human disease in aggregate. Overall, the system was able to use relationships within the ontology to bridge phenotypes across scales, returning non-trivial matches based on common subsumers that were meaningful to a neuroscientist with an advanced knowledge of neuroanatomy. The system can be used both to compare individual phenotypes and also phenotypes in aggregate. This proof of concept suggests that expressing complex phenotypes using formal ontologies provides considerable benefit for comparing phenotypes across scales and species.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

Concurrent determination of bisphenol A pharmacokinetics in maternal and fetal rhesus monkeys

Bisphenol A (BPA) is an important industrial chemical used as the monomer for polycarbonate plastic and in epoxy resins for food can liners. Worldwide biomonitoring studies consistently find a high prevalence of BPA conjugates in urine (> 90%) in amounts consistent with aggregate exposure at levels below 1 μg/kg bw/d. The current study used LC/MS/MS to measure concurrently the pharmacokinetics of aglycone (active) and conjugated (inactive) deuterated BPA (d6) in maternal and fetal rhesus monkey serum, amniotic fluid, and placenta following intravenous injection in the dam (100 μg/kg bw). Internal exposures of the fetus to aglycone d6-BPA (serum AUC) were attenuated by maternal, placental, and fetal Phase II metabolism to less than half that in the dam. Levels of aglycone and conjugated d6-BPA measured in whole placenta were consistent with a role in metabolic detoxification. The monotonic elimination of aglycone d6-BPA from the fetal compartment accompanied by persistent conjugate levels provides further evidence arguing against the hypothesis that BPA conjugates are selectively deconjugated by either the placenta or fetus. These results also provide benchmarks to guide the interpretation of human cord blood, amniotic fluid, and placenta sampling and measurement strategies as a basis for estimating fetal exposures to BPA. This study in a non-human primate model provides additional pharmacokinetic data for use in PBPK modeling of perinatal exposures to BPA from food contact, medical devices, and other environmental sources. - Highlights: ► Maternal, placental, and fetal Phase II metabolism attenuate fetal exposure to BPA. ► Serum AUC for aglycone BPA in fetal monkeys is less than half of that in the dam. ► BPA profiles in monkey fetus rule out selective deconjugation and accumulation. ► BPA levels in monkey placenta are similar to other metabolically active tissues. ► Some published human cord blood data for BPA are inconsistent with these measurements.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Reduced order models for assessing CO 2 impacts in shallow unconfined aquifers

Risk assessment studies of potential CO 2 sequestration projects consider many factors, including the possibility of brine and/or CO 2 leakage from the storage reservoir. Detailed multiphase reactive transport simulations have been developed to predict the impact of such leaks on shallow groundwater quality; however, these simulations are computationally expensive and thus difficult to directly embed in a probabilistic risk assessment analysis. Here we present a process for developing computationally fast reduced-order models which emulate key features of the more detailed reactive transport simulations. A large ensemble of simulations that take into account uncertainty in aquifer characteristics and CO 2 /brine leakage scenarios were performed. Twelve simulation outputs of interest were used to develop response surfaces (RSs) using a MARS (multivariate adaptive regression splines) algorithm (Milborrow, 2015). A key part of this study is to compare different measures of ROM accuracy. We then show that for some computed outputs, MARS performs very well in matching the simulation data. The capability of the RS to predict simulation outputs for parameter combinations not used in RS development was tested using cross-validation. Again, for some outputs, these results were quite good. For other outputs, however, the method performs relatively poorly. Performance was best for predicting the volume of depressed-pH-plumes, and was relatively poor for predicting organic and trace metal plume volumes. We believe several factors, including the non-linearity of the problem, complexity of the geochemistry, and granularity in the simulation results, contribute to this varied performance. The reduced order models were developed principally to be used in probabilistic performance analysis where a large range of scenarios are considered and ensemble performance is calculated. We demonstrate that they effectively predict the ensemble behavior. But, the performance of the RSs is much less accurate when used to predict time-varying outputs from a single simulation. If an analysis requires only a small number of scenarios to be investigated, computationally expensive physics-based simulations would likely provide more reliable results. Finally, if the aggregate behavior of a large number of realizations is the focus, as will be the case in probabilistic quantitative risk assessment, the methodology presented here is relatively robust.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Grain size determination in nano-scale polycrystalline aggregates by precession illumination-hollow cone dark field imaging in the transmission electron microscope

Precession illumination hollow cone dark field (PI-HCDF) transmission electron microscopy (TEM) provides high contrast multi-beam dark field images, which are suitable for effective and robust grain size measurements in nano-scale polycrystalline aggregates. Precession illumination with slightly converged electron beam probes and precession angles up to 3 Degree-Sign has been produced using a computer-controlled system using a JEOL JEM 2000FX TEM instrument. Theoretical and practical aspects of the experimental technique are discussed using example precession illumination hollow cone diffraction patterns from single crystalline NiAl and the importance of selecting the appropriate precession angle for PI-HCDF image formation and interpretation is described. Results obtained for precession illumination are compared with those of conventional parallel beam illumination experiments. Nanocrystalline Al has been used to evaluate the influence of the precession angle on PI-HCDF image contrast with a focus on grain size analysis. PI-HCDF imaging has been applied for grain size measurements in regions of a nanocrystalline Al thin film adjacent to the edge of a pulsed laser melted and rapidly solidified region and determined the dimensions of a heat-affected zone. - Highlights: Black-Right-Pointing-Pointer New TEM method for grain size measurements combines TEM resolution with obtainability of statistically significant data sets. Black-Right-Pointing-Pointer We use precession illumination to produce time precession illumination hollow cone diffraction patterns PI-HCDP. Black-Right-Pointing-Pointer Contrast in dark field images (PI-HCDF) formed from PI-HCDP is easy to interpret as dynamical effects are reduced. Black-Right-Pointing-Pointer PI-HCDFs use several time-averaged g-rings simultaneously and contain more information than conventional DF-images. Black-Right-Pointing-Pointer Easy contrast interpretation and less dark field images required, allows fast, robust and reliable grain size determination.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Trace element geochemistry of coarse-grained angrites from Northwest Africa: Implications for their petrogenesis on the angrite parent body

The angrites are a class of achondrites that encompass a wide range of igneous textures from quenched, volcanic, and subvolcanic stones to slowly cooled, plutonic rocks. The compositions of the various geochemical reservoirs generating this variety of rocks have not been investigated fully because historically the numbers and masses of angrites available for study have been quite small. However, the rapid increase in meteorites from Northwest Africa (NWA) has enabled a renewed opportunity for such an investigation. In particular, three samples, NWA 2999, 4590, and 4801, have provided a new window into our understanding of the origin and petrogenesis of the coarse-grained (plutonic) angrites. We report here the trace element abundances in individual mineral grains of pyroxene, plagioclase, olivine/kirschsteinite, and phosphate and in the whole-rock samples. We utilize these data to constrain the petrogenetic history of each of these samples on the angrite parent body (e.g., parental melt compositions and oxygen fugacity conditions) and assess genetic relationships to previously investigated angrites. The trace element abundances in each of the three coarse-grained angrites studied here indicate a unique history for each. The observed trace element abundances and patterns in NWA 2999 show similarities with previously studied fine-grained, volcanic angrites and potentially indicate a common geochemical source reservoir, even though NWA 2999 is temporally distinct from the volcanic angrites. In contrast, NWA 4590 has trace element characteristics analogous to other coarse-grained angrites (e.g., Lewis Cliff [LEW] 86010), suggesting that these samples originated from geochemically similar source reservoirs. The third angrite, NWA 4801, exhibits geochemical characteristics most similar to the plutonic, coarse-grained angrites, but also appears to have some affinities in its trace element characteristics to the volcanic, fine-grained angrites. This suggests that NWA 4801 may represent a petrogenetic link between two distinct geochemical reservoirs on the angrite parent body. In aggregate, the trace element distributions in these three plutonic angrites suggest that while they may have originated up to several million years after the fine-grained angrites, they sampled a range of source reservoirs on the angrite parent body. Here, some of these source reservoirs were likely similar to those of the fine-grained angrites, but others had distinct geochemical characteristics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Substitution or Shared Utilization? Intrahousehold Vehicle Use in Mixed-Powertrain Households

While previous research has focused heavily on understanding the factors deriving alternative fuel vehicle adoption rates, there remains a significant gap in understanding how households distribute mileage across different powertrains. This study utilizes data from the 2022 Next Generation National Household Travel Survey to investigate vehicle miles traveled within a sample of 150 plug-in electric vehicle (PEV)-owning households (in which at least one battery electric vehicle is present), characterizing how different powertrains are integrated into daily mobility. Leveraging a Seemingly Unrelated Regression (SUR) framework the study jointly models the utilization of PEVs, hybrid electric vehicles (HEV), and internal combustion engine vehicles (ICEVs) while accounting for household-level substitution effects. The results provide evidence of an asymmetric substitution effect. In households with mixed-powertrain configurations, the ICEV captures a substantially higher share of household miles (compared with the PEV), acting as a utility sponge. Conversely, the model identifies specific socioeconomic and geographic cohorts that prioritize PEV as the primary household workhorse, indicating a systematic sorting effect. Although the sample size limits broader generalizability, these findings suggest that PEVs are used for frequent, specific routine-intensive roles, whereas the ICEV remains a specialized utility vehicle. These insights highlight distinct intrahousehold vehicle use behaviors that are often obscured by aggregate fleetwide statistics.

25 ENERGY STORAGE↗

DOE OSTI2025

ComStock Measure Scenario Documentation: Standard Performance Heat Pump Rooftop Unit With New Windows

Building on a 3-year effort to calibrate and validate the U.S. Department of Energy's ResStock (TM) and ComStock (TM) models, this work produces national datasets that empower analysts working for federal, state, utility, city, and manufacturer stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses multiple data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual energy consumption (at subhourly resolution) of the commercial building stock across the United States. The baseline model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology and results of the baseline model are discussed in the final technical report of the End-Use Load Profiles project. The goal of this work is to develop energy efficiency and demand flexibility end-use load shapes that cover high-impact, market-ready (or nearly market-ready) measures. "Measures" refers to various "what-if" scenarios that can be applied to buildings. An end-use savings shape is the difference in energy consumption between a baseline building (or collection of buildings) and a building with an energy efficiency or demand flexibility measure applied. It results in a time-series profile broken down by end use and fuel (electricity or on-site gas, propane, or fuel oil use) at each time step, as well as annual aggregations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2013

Analyzing the Effects of Climate and Thermal Configuration on Community Energy Storage Systems (Presentation)

Community energy storage (CES) has been proposed to mitigate the high variation in output from renewable sources and reduce peak load on the electrical grid. Thousands of these systems may be distributed around the grid to provide benefits to local distribution circuits and to the grid as a whole when aggregated. CES must be low cost to purchase and install and also largely maintenance free through more than 10 years of service life to be acceptable to most utilities.Achieving the required system life time is a major uncertainty for lithium-ion batteries. The lifetime and immediate system performance of batteries can change drastically with battery temperature, which is a strong function of system packaging, local climate, electrical duty cycle, and other factors. In other Li-ion applications, this problem is solved via air or liquid heating and cooling systems that may need occasional maintenance throughout their service life. CES requires a maintenance-free thermal management system providing protection from environmental conditions while rejecting heat from a moderate electrical duty cycle. Thus, the development of an effective, low-cost, zero-maintenance thermal management system poses a challenge critical to the success of CES. NREL and Southern California Edison have collaborated to evaluate the long-term effectiveness of various CES thermal configurations in multiple climates by building a model of CES based on collected test data, integrating it with an NREL-developed Li-ion degradation model, and applying CES electrical duty cycles and historic location-specific meteorological data to forecast battery thermal response and degradation through a 10-year service life.

25 ENERGY STORAGE↗

DOE OSTI2018

A Hierarchical VLSM-Based Demand Response Strategy for Coordinative Voltage Control between Transmission and Distribution Systems

This paper presents a two-stage hierarchical voltage-load sensitivity matrix (VLSM)-based demand response (DR) algorithm for regulating the voltage at distribution feeders while fulfilling the transmission system DR requests. This allows distributed energy resources be aggregated to provide transmission-level services without causing operational issues in the distribution grids. At the beginning of each operation interval, a transmission system controller will issue DR commands to distribution system controllers. In the first stage, the distribution system controller uses a VLSM-based dispatch algorithm to dispatch the available DR resources on the distribution feeder with an objective to minimize the total voltage deviations at the lowest cost. Then, power flow studies are conducted assuming that the DR commands have been executed. If voltage violations are detected, a second-stage VLSM-based DR dispatch will be performed to remove those violations. After that, the upper and lower DR limits calculated for the next operation interval are sent back to the transmission system controller so the transmission optimization algorithm can use them as operational constraints to make subsequent decisions. The DR resources include smart photovoltaic (PV) inverters that can curtail real power and provide reactive power support, controllable loads and capacitor banks. In conclusion, the IEEE 123-bus test system with 5-minute PV and load data is used to evaluate the performance of the algorithm. In conclusion, simulation results show that the proposed algorithm can fulfill the transmission-level DR requests while maintaining the voltage in the distribution system within limits.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2012

Modeling, Analysis, and Control of Demand Response Resources

While the traditional goal of an electric power system has been to control supply to fulfill demand, the demand-side can plan an active role in power systems via Demand Response (DR), defined by the Department of Energy (DOE) as “a tariff or program established to motivate changes in electric use by end-use customers in response to changes in the price of electricity over time, or to give incentive payments designed to induce lower electricity use at times of high market prices or when grid reliability is jeopardized” [29]. DR can provide a variety of benefits including reducing peak electric loads when the power system is stressed and fast timescale energy balancing. Therefore, DR can improve grid reliability and reduce wholesale energy prices and their volatility. This dissertation focuses on analyzing both recent and emerging DR paradigms. Recent DR programs have focused on peak load reduction in commercial buildings and industrial facilities (C&I facilities). We present methods for using 15-minute-interval electric load data, commonly available from C&I facilities, to help building managers understand building energy consumption and ‘ask the right questions’ to discover opportunities for DR. Additionally, we present a regression-based model of whole building electric load, i.e., a baseline model, which allows us to quantify DR performance. We use this baseline model to understand the performance of 38 C&I facilities participating in an automated dynamic pricing DR program in California. In this program, facilities are expected to exhibit the same response each DR event. We find that baseline model error makes it difficult to precisely quantify changes in electricity consumption and understand if C&I facilities exhibit event-to-event variability in their response to DR signals. Therefore, we present a method to compute baseline model error and a metric to determine how much observed DR variability results from baseline model error rather than real variability in response. We find that, in general, baseline model error is large. Though some facilities exhibit real DR variability, most observed variability results from baseline model error. In some cases, however, aggregations of C&I facilities exhibit real DR variability, which could create challenges for power system operation. These results have implications for DR program design and deployment. Emerging DR paradigms focus on faster timescale DR. Here, we investigate methods to coordinate aggregations of residential thermostatically controlled loads (TCLs), including air conditioners and refrigerators, to manage frequency and energy imbalances in power systems. We focus on opportunities to centrally control loads with high accuracy but low requirements for sensing and communications infrastructure. Specifically, we compare cases when measured load state information (e.g., power consumption and temperature) is 1) available in real time; 2) available, but not in real time; and 3) not available. We develop Markov Chain models to describe the temperature state evolution of heterogeneous populations of TCLs, and use Kalman filtering for both state and joint parameter/state estimation. We present a look-ahead proportional controller to broadcast control signals to all TCLs, which always remain in their temperature dead-band. Simulations indicate that it is possible to achieve power tracking RMS errors in the range of 0.26–9.3% of steady state aggregated power consumption. Results depend upon the information available for system identification, state estimation, and control. We find that, depending upon the performance required, TCLs may not need to provide state information to the central controller in real time or at all. We also estimate the size of the TCL potential resource; potential revenue from participation in markets; and break-even costs associated with deploying DR-enabling technologies. We find that current TCL energy storage capacity in California is 8–11 GWh, with refrigerators contributing the most. Annual revenues from participation in regulation vary from $10 to $220 per TCL per year depending upon the type of TCL and climate zone, while load following and arbitrage revenues are more modest at $2 to $35 per TCL per year. These results lead to a number of policy recommendations that will make it easier to engage residential loads in fast timescale DR.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Formation and transformation of iron oxy-hydroxide precursor clusters to ferrihydrite

Iron (Fe) oxy-hydroxide minerals such as ferrihydrite (Fh) are ubiquitous in Earth-surface environments and important in biogeochemical element cycling. Recent research has suggested that their formation is preceded by the precipitation of ultrasmall (~1 nm) Keggin-like Fe oxy-hydroxide clusters. However, relatively little is understood about the structure of the precursor clusters and the impacts of pH and time on their growth and transformation to more stable phases. Here, we used a new method that involves mixed flow reactors (MFR) to synthesize these Fe oxy-hydroxide precursor clusters at pH 1.0, 1.5, 2.5, and 4.5. In situ and ex situ synchrotron scattering measurements and laboratory small-angle X-ray scattering (SAXS) were used to study the structure and size of Fe oxy-hydroxide clusters and their transformation products, respectively. Results show that with increasing pH, the particle size and structural order of samples increase, forming solids that resemble 2-line Fh at pH 4.5. The experimental data were compared with X-ray pair distribution functions (PDF) calculated for a range of Fe(III) oxyhydroxide clusters, including Fe 13 Keggin isomers computed previously using density functional theory (DFT), which yielded at best only partial agreement at short range (<5 Å). Aging of the clusters synthesized at pH 1.5 and 2.5 results in growth and transformation via Ostwald ripening to mixtures of goethite (Gt) and lepidocrocite (Lp). This process was inhibited by immediately reacting the early-formed clusters with phosphate (PO 4 3– ), suggesting that oxyanion surface complexes can stabilize the initial clusters by preventing growth and crystallization to more stable phases.

58 GEOSCIENCES↗

DOE OSTI2026

Spatial and temporal characterization of municipal solid waste based on resource recovery pathways

This study presents a two-year, quarterly assessment of MSW across four source sectors (residential, schools, restaurants, and grocery stores) from sixteen sites across five U.S. states. MSW was manually sorted into 27 categories and aggregated into pathway fractions: high-moisture (HM) organics, low-moisture (LM) organics, recyclable (RC) materials, and residuals for disposal. Organics represented 89 % of the MSW stream. The largest fraction was HM organics consisting of food waste (31 %) and yard waste (3 %), with large coefficient of variations (CV), 79 and 278 %, respectively, reflecting high seasonal and site variability that varied significantly (p < 0.01) across sampling periods. The HM fraction showed properties favorable for anaerobic digestion, with moisture content ranging from 56 to 95 % and volatile solids ranges of 86-95 %. In contrast, the LM and RC fractions remained more stable (plastics CV = 41 %; paper CV = 53 %) with heating values up to 26.9 MJ/kg across sources, reflecting suitability for gasification. Microstructural analysis revealed less porosity in residential waste sampled at the landfill, which can influence preprocessing efficiency and microbial accessibility. Pathway informed allocations showed that 35 % of MSW is suitable for anaerobic digestion, 36 % for gasification, and 18 % for recycling, leaving 11 % requiring landfill disposal. These results provide quantitative evidence to determine feedstock allocation, waste-to-energy system design, and the development of data-driven sustainability and resource recovery strategies within a circular bioeconomy.

09 BIOMASS FUELS↗

DOE OSTI2018

Accuracy of Genomic Prediction for Foliar Terpene Traits in Eucalyptus polybractea

Unlike agricultural crops, most forest species have not had millennia of improvement through phenotypic selection, but can contribute energy and material resources and possibly help alleviate climate change. Yield gains similar to those achieved in agricultural crops over millennia could be made in forestry species with the use of genomic methods in a much shorter time frame. Here we compare various methods of genomic prediction for eight traits related to foliar terpene yield in Eucalyptus polybractea , a tree grown predominantly for the production of Eucalyptus oil. The genomic markers used in this study are derived from shallow whole genome sequencing of a population of 480 trees. We compare the traditional pedigree-based additive best linear unbiased predictors (ABLUP), genomic BLUP (GBLUP), BayesB genomic prediction model, and a form of GBLUP based on weighting markers according to their influence on traits (BLUP|GA). Predictive ability is assessed under varying marker densities of 10,000, 100,000 and 500,000 SNPs. Our results show that BayesB and BLUP|GA perform best across the eight traits. Predictive ability was higher for individual terpene traits, such as foliar α-pinene and 1,8-cineole concentration (0.59 and 0.73, respectively), than aggregate traits such as total foliar oil concentration (0.38). This is likely a function of the trait architecture and markers used. BLUP|GA was the best model for the two biomass related traits, height and 1 year change in height (0.25 and 0.19, respectively). Predictive ability increased with marker density for most traits, but with diminishing returns. The results of this study are a solid foundation for yield improvement of essential oil producing eucalypts. New markets such as biopolymers and terpene-derived biofuels could benefit from rapid yield increases in undomesticated oil-producing species.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Simultaneous x-ray and neutron 4D tomographic study of drying-driven hydro-mechanical behavior of cement-based materials at moderate temperatures

The drying of cement-based materials is intimately related to their durability, which has significant economic, social and environmental repercussions. The evolution of the saturation of the pore network and the associated drying shrinkage are in fact leading causes of cracking and of the ensuing penetration of aggressive chemicals. This process is highly heterogeneous, due to the thermo-hydric spatial gradients developing in the material from the exposed surfaces to its core and because of local effects, driven by the intrinsically heterogeneous micro-structure (e.g., by the distribution of pores and aggregates). It follows that macroscopic, sample-scale measurements cannot fully disclose the complexity of the underlying processes. In the last few decades, significant advances in full-field techniques have allowed an unprecedented insight into these local processes. For cement-based materials, x-ray and neutron tomography lend themselves as ideal, and highly complementary, tools for the study of their thermo-hydro-mechanical behavior. Notably, the high sensitivity to density variations of x-ray imaging gives access to the developments of fractures, in 4D (3D + time). On the other hand, neutron tomography allows the study of the evolution of the moisture field in 4D, thanks to its high hydrogen sensitivity. The combination of these two techniques provides a unique insight in thermo-hydro-mechanical couplings, e.g., the effect of cracks on the water content field. This contribution presents novel 5D datasets (3D tomographies along time, plus truly simultaneous x-ray and Neutron rapid acquisitions) in-operando of a cement paste and of a concrete sample heated at moderate temperatures (up to 140{sup ∘}C). The analysis of this 5D data-set (once aligned in time and across modalities) allows for example a quantification of the 4D moisture profiles which were found to predict an overall water loss at hydric equilibrium coherent with the corresponding analytical analysis. In the cement paste sample, the x-ray dataset captures the evolution of an extensive cracking network, opening and propagation toward the core of the sample. A novel analysis procedure is here proposed which allows the extraction of these fractures and the analysis of their interplay with local drying as captured through neutron imaging. This for example reveals the depth of penetration of drying in the vicinity of the fractures along time, which is essential for the assessment and calibration of hydro-mechanical coupled models.

36 MATERIALS SCIENCE↗

DOE OSTI2013

DIVA V1.0

The DIVA software interfaces a process in which researchers design their DNA with a web-based graphical user interface, submit their designs to a central queue, and a few weeks later receive their sequence-verified clonal constructs. Each researcher independently designs the DNA to be constructed with a web-based BioCAD tool, and presses a button to submit their designs to a central queue. Researchers have web-based access to their DNA design queues, and can track the progress of their submitted designs as they progress from "evaluation", to "waiting for reagents", to "in progress", to "complete". Researchers access their completed constructs through the central DNA repository. Along the way, all DNA construction success/failure rates are captured in a central database. Once a design has been submitted to the queue, a small number of dedicated staff evaluate the design for feasibility and provide feedback to the responsible researcher if the design is either unreasonable (e.g., encompasses a combinatorial library of a billion constructs) or small design changes could significantly facilitate the downstream implementation process. The dedicated staff then use DNA assembly design automation software to optimize the DNA construction process for the design, leveraging existing parts from the DNA repository where possible and ordering synthetic DNA where necessary. SynTrack software manages the physical locations and availability of the various requisite reagents and process inputs (e.g., DNA templates). Once all requisite process inputs are available, the design progresses from "waiting for reagents" to "in progress" in the design queue. Human-readable and machine-parseable DNA construction protocols output by the DNA assembly design automation software are then executed by the dedicated staff exploiting lab automation devices wherever possible. Since the all employed DNA construction methods are sequence-agnostic, standardized (utilize the same enzymatic master mixes and reaction conditions), completely independent DNA construction tasks can be aggregated into the same multi-well plates and pursued in parallel. The resulting sets of cloned constructs can then be screened by high-throughput next-gen sequencing platforms for sequence correctness. A combination of long read-length (e.g., PacBio) and paired-end read platforms (e.g., Illumina) would be exploited depending the particular task at hand (e.g., PacBio might be sufficient to screen a set of pooled constructs with significant gene divergence). Post sequence verification, designs for which at least one correct clone was identified will progress to a "complete" status, while designs for which no correct clones wereidentified will progress to a "failure" status. Depending on the failure mode (e.g., no transformants), and how many prior attempts/variations of assembly protocol have been already made for a given design, subsequent attempts may be made or the design can progress to a "permanent failure" state. All success and failure rate information will be captured during the process, including at which stage a given clonal construction procedure failed (e.g., no PCR product) and what the exact failure was (e.g. assembly piece 2 missing). This success/failure rate data can be leveraged to refine the DNA assembly design process.

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