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At least 1,117 records · Page 62

Temperature Field Reconstruction of Surfaces Heated Through Radiative Heat Transfer Using Convolutional Neural Networks

Microreactors could play a crucial role in decarbonizing our energy portfolio. However, their development and implementation come with specific challenges, particularly regarding cost. Due to their compact size and the harsh operational environment, collecting real-time data on reactor operation can be challenging. Many probe designs are unable to withstand extreme conditions (e.g., temperature, radiation) in the reactor. In this context, using convolutional neural networks (CNNs) can pave the way for developing a nonintrusive approach that relies solely on ex-core sensors. A well-trained physics-informed CNN can reconstruct the distribution of a given physical quantity over a domain using only a few sensors, allowing us to reconstruct the desired field distribution even in a limited space or complex geometries where a large array of sensors is impractical. In this work, we present the initial steps toward developing a real-time tool for monitoring the thermal behavior of nuclear reactor pressure vessels. Based on an experimental setup, a computational model using the Multiphysics Object-Oriented Simulation Environment (moose) framework was built, where the Ray Tracing and Heat Conduction modules were used to evaluate the temperature distribution over a convex metal surface heated through radiative heat transfer. This metal surface represents a section of a heated nuclear reactor vessel wall. The model also accounts for solid mechanics physics through the moose Solid Mechanics module. In situ experimental data, acquired from a Texas A&M facility, were used to validate the computational model. Part of the data generated by the moose model was used to train the convolutional neural network to reconstruct the vessel wall's outer surface temperature. The CNN generalization was then compared against the experimental and computational data.

Aldeia Machado, Luiz Carlos↗

A fast Monte Carlo cell-by-cell simulation for radiobiological effects in targeted radionuclide therapy using pre-calculated single-particle track standard DNA damage data

Introduction: We developed a new method that drastically speeds up radiobiological Monte Carlo radiation-track-structure (MC-RTS) calculations on a cell-by-cell basis. Methods: The technique is based on random sampling and superposition of single-particle track (SPT) standard DNA damage (SDD) files from a “pre-calculated” data library, constructed using the RTS code TOPAS-nBio, with “time stamps” manually added to incorporate dose-rate effects. This time-stamped SDD file can then be input into MEDRAS, a mechanistic kinetic model that calculates various radiation-induced biological endpoints, such as DNA double-strand breaks (DSBs), misrepairs and chromosomal aberrations, and cell death. As a benchmark validation of the approach, we calculated the predicted energy-dependent DSB yield and the ratio of direct-to-total DNA damage, both of which agreed with published in vitro experimental data. We subsequently applied the method to perform a superfast cell-by-cell simulation of an experimental in vitro system consisting of neuroendocrine tumor cells uniformly incubated with 177 Lu. Results and discussion: The results for residual DSBs, both at 24 and 48 h post-irradiation, are in line with the published literature values. Our work serves as a proof-of-concept demonstration of the feasibility of a cost-effective “in silico clonogenic cell survival assay” for the computational design and development of radiopharmaceuticals and novel radiotherapy treatments more generally.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A view on the current and future impact of research reactors

Full text of publication follows. The current fleet of nuclear research reactors worldwide is nearly 70 years old. These reactors have proven to be extremely valuable tools of nuclear science and engineering with a broad and interdisciplinary impact. To date, research reactors are utilized as tools for understanding the physics, operations, and safety of nuclear fission systems. In addition, they are used as intense sources of radiation in support of irradiation testing and nondestructive examination of materials. As this fleet of reactors ages, an urgent need exists to establish new facilities that can propel the benefit of these reactors into the 21. century. In fact, an opportunity exists to build research reactors based on technology concepts that are being considered for nuclear energy reactors. This may include high temperature gas cooled and/or molten salt based advanced and micro reactor concepts. Such future reactors should be designed to maintain the broad utility of current reactors in research and education. However, modern research reactors can be purposefully designed and instrumented to access neutronic and thermal hydraulic information that would support the development and validation of reactor multi-physics modeling and simulation techniques. In this case, the entire phenomenological paradigm of the reactor may be captured to understand the neutronic multiscale and its impact on operations and safety. Moreover, the generated data can be channeled to drive anticipatory examination of the state of the reactor. In general, a symbiotic relation may be envisioned between the modern research reactor and power reactor fleets, which could facilitate the safe and efficient implementation of clean nuclear energy. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

High Performance Heat Pipe Power Transient Testing at SPHERE Facility

Microreactors are being researched, designed, and built at Idaho National Laboratory (INL). Microreactors are small reactors defined at less than 20MW of power. These reactor concepts are also being looked at throughout industry for various applications. An important aspect of these reactor designs is economic feasibility i.e. lower overnight capital cost. The driving factors for implementing microreactors are quick setup and takedown, minimal operators, and the ability to manufacture them readily and to fit in mid-sized containers for transport. A specific area of research to aid in successful integration of these factors within the designs is passive heat removal of the core’s thermal power. Interest in heat pipes to achieve this passive heat removal has been shown across multiple industry partners. Because of this interest, INL has developed a test facility to facilitate experimental tests for sodium filled heat pipes. INL has developed the Single Primary Heat Extraction and Removal Emulator (SPHERE) facility to run experiments on high performance, sodium filled heat pipes. As mentioned above, heat pipes are passive heat transfer devices. Radially, heat pipes are broken up into an outer wall, a small annular gap, a wick structure, and a centerline gap. They function by utilizing latent heat transfer. Heat pipes are traditionally separated into three regions, an evaporator (heat input), an adiabatic region, and finally a condenser region (heat removal). As heat is being applied to the evaporator, the working fluid undergoes a phase change to a vapor. This phase change causes a differential pressure across the axial length of the pipe driving flow down the center gap of the heat pipe. The vapor flows down past the adiabatic region to the condenser where the heat is removed. This heat removal forces the working fluid to phase change back to a liquid. The wick structure is then utilized to drive the flow back towards the evaporator by capillary forces. This backflow is aided by the annular gap. Because this heat transfer mechanism functions with latent heat transfer, the heat pipe is close to isothermal down the axial length. Heat pipes can operate under a wide range of working fluids. Considerations for these working fluids are primarily driven by operating temperatures amongst other important factors based around overall performance. Sodium filled heat pipes operate from 450°C up to 900°C. This temperature range works well for the current microreactor designs. In conjunction with this experimental capability, INL has developed a modeling software to simulate heat pipe physics within reactor cores. This modeling software is called Sockeye and functions under the established INL Multiphysics Object Oriented Simulation Environment (MOOSE). SPHERE also supports Sockeye development by providing the modeling team with experimental data on an array of setups and operating parameters to support validation efforts. A power transient experiment was performed utilizing the SPHERE facility to continue to aid with Sockeye development. The testing followed a proposed test plan to ramp up and down the temperature of the heat pipe. Sockeye models steady state heat pipe operation with high accuracy, the data provided by the power transient testing aims to assist with the validation efforts and further enhance transient modeling capability of the tool [2].

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Multiphysics Modeling of Microreactors with NEAMS codes, and Validation Based on KRUSTY Reactivity Insertion

The NEAMS Multiphysics Applications team continues to assess code usability and functionality for microreactor design and safety analyses, while demonstrating that NEAMS tools capture both steady-state and transient behavior across distinct microreactor concepts. In FY2025, the team advanced full-core, high-fidelity, multiphysics models that solve more complex problems and strengthen verification/validation for several microreactor systems: heat-pipe microreactor (HPMR), gas-cooled microreactor (GCMR), and the KRUSTY experiment. These models employ the MOOSE MultiApp/Transfers architecture with Griffin for neutronics, BISON for heat conduction/thermomechanics, Sockeye for heat pipes, SAM/THM for coolant channels and loops, and SWIFT for hydride behavior, with meshes generated via the MOOSE Reactor Module. The graphite models available in the Grizzly code were also investigated for future analyses. For the HPMR, a Na-HPMR variant was constructed to align with recently validated heat-pipe experiments and Sockeye’s LCVF capability, enabling mechanistic heat-pipe transients and startup modeling. The Na-HPMR will serve as the primary model for HPMR investigations in upcoming tasks. The load-following and single heat-pipe failure scenarios (Griffin/BISON/Sockeye), which were previously modeled for the K-HPMR, were replicated for the Na-HPMR, showing strong negative temperature feedback and highly localized thermal effects, respectively, while the startup case captured vapor-front progression and heat-removal activation. Solid mechanics was added to the previously built K-HPMR full-core model in BISON, showing minimal impact on steady-state reactivity yet enabling stress-field predictions that prepare the path for full-core TRISO performance analyses. For the GCMR, automated steady-state and four transient scenarios were executed using Griffin/BISON/SAM/SWIFT. Results confirm robust inherent safety: power collapses promptly in loss-of-cooling events, the inlet-temperature drop settles to a new equilibrium, and a single-channel blockage yields only a ~30 K local fuel-temperature rise with <0.4% power decrease. SWIFT-predicted hydrogen redistribution affects reactivity during both steady-state and transient conditions, underscoring its importance. A Brayton-cycle balance of plant (BOP) model in SAM/THM demonstrated stable startup behavior, and xenon-driven reactivity during load following was analyzed. To improve TRISO-compact temperature fidelity, a fast multiscale Heat Source Decomposition (HSD) treatment was implemented. Against heterogeneous benchmarks, HSD reduces underprediction of kernel temperatures and lowers predicted peak powers in reactivity-insertion transients compared to previous homogenized models. KRUSTY warm-critical validation progressed from FY2024 baselines: the 15Ȼ insertion shows excellent agreement in peak power (~2% high) and temperature trends, and the 30Ȼ case was automated via a feedback controller that maintained power near 3 kW for ~150 s with close agreement to data. The successful modeling of the warm critical tests has laid a strong foundation for simulating more complex nuclear system tests in the years ahead. Throughout FY2025, developer feedback was provided (e.g., MOOSE batch mesh generation, distributed pre-split meshes, Griffin sweeper on displaced meshes), several new models were contributed to the Virtual Test Bed, and an OECD-NEA WPRS multiphysics benchmark based on the HPMR was initiated to enable broader cross-comparison and best-practice development with the nuclear community at large.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Effect of Anoxic Iron Corrosion on WIPP Brine Geochemistry FY23 Final Report (U)

A 280-day study was completed to evaluate the effect of zero-valent iron (Fe 0 ) on the Waste Isolation Pilot Plant (WIPP) brine geochemistry under anticipated reducing conditions. Hydrogen (H 2 ) gas is expected to be present in the repository after closure due to the anoxic corrosion of a vast quantity of iron contained in the waste forms disposed at WIPP; therefore, a background argon atmosphere containing H 2 was chosen for this study. WIPP groundwater brine pH and E h will impact the mobility and fate of plutonium within the repository. Modeling and laboratory results for Castile WIPP brine indicate that equilibrium fa values relative to the standard hydrogen electrode (SHE) are 40 mV more reducing (i.e., more negative) than those for Salado WIPP brine (-480 mV vs. -440 mV, respectively) because of the higher pH of the Castile brine (pH 9 .3 for Castile vs. pH 8.8 for Salado). The E h and pH data were corrected for the effects of high ionic strength. The experimental results for both brines are consistent with thermodynamic predictions using OLI Systems' Mixed Solvent Electrolyte chemical equilibrium model. The measured and corrected pH and E h data from this study are provided in Table ES-I and Table ES-2, respectively. The experimental study, with four test conditions in triplicate, was performed in a dual glovebox with a nominally 3 vol.% H 2 in argon atmosphere (target H 2 range: 3 ± I vol.%). Simulants containing MgO only ( experimental control) and MgO+Fe 0 (WIPP base case) were prepared for both the Salado and Castile brines. MgO was included in all simulants to account for the use of bulk magnesium oxide in the WIPP repository. Fe 0 was included in some simulants to incorporate the effects of the anoxic corrosion of iron and in-situ hydrogen generation in the study. The brine compositions were developed by Sandia National Laboratory (SNL; Xiong, 2008) and have been used in previous WIPP evaluations. The test method (agitation, etc.) is partially based on ASTM D3987-12. Twelve rounds of periodic measurements of pH and E h were performed over the course of the study. Chemical analysis results for liquids and solids (ICP-MS, ICP-ES, IC Anion, TIC, SEM-EDX) are consistent with the pH, E h , and thermodynamic modeling results. This study included the following conditions that deviate from anticipated post-closure conditions following brine intrusion, but were selected to facilitate bench-scale testing to validate modeling of pH and E h for the post-closure WIP P repository: an anoxic glove box atmosphere containing ≤ 4 vol. % H 2 vs. substantially higher H 2 gas concentrations assumed in the WIPP Performance Assessment (PA); a significantly higher liquid-to-solid test ratio compared to the much lower phase ratio anticipated in the WIP P repository; agitation of the simulant bottles to maximize mass transfer; and finally the use of Fe 0 reagents having a much greater surface area than expected in the WIP P repository. Non-representative conditions were chosen for various reasons such as: to provide bounding conservative results, to provide a margin of safety for testing, or to facilitate simulant sub-sampling and analysis. In a parallel effort, aqueous electrolyte thermodynamic models were developed for the synthetic Salado and Castile brines to inform the experimental design, facilitate laboratory data interpretation, and allow extension of evaluations beyond the parameters tested. Thermodynamic modeling simulations including the MgO and Fe 0 additives that are directly relevant to the experimental measurements (e.g., pH calibration curve, ORP corrections) are included in this report. The measured fa of the simulants was close to the OLI model predictions for both brines and was largely controlled by the background H 2 partial pressure in the vapor phase as well as H 2 generated in situ in the aqueous phase by the Fe 0 corrosion. The H 2 gas-phase concentration tested and thermodynamically evaluated was much lower than is assumed in the WIPP PA; however, H 2 (g) concentrations significantly below this level are still predicted to result in very reducing conditions. In conclusion: • The experimental results are consistent with thermodynamic model predictions for fa, pH, and the effects of high ionic strength. • Evidence to date suggests that the H2 concentration in the glovebox atmosphere ultimately determined the final E h values of the simulants and resulted in highly reducing conditions. As a result, little difference was observed between the control simulants containing only MgO and the WIPP base-case simulants that contained MgO and Fe 0 . • This test methodology is recommended for future studies evaluating WIPP repository conditions. The methodology includes: (1) background H 2 in argon with agitation ( or could alternatively include in-situ-generated H 2 in sealed bottles); (2) carefully measured and corrected ORP data ( with much effort focused on allowing the probes to fully stabilize); and (3) ionic-strength-corrected pH data. Other best practices, such as simulant sparging/handling, ORP probe replacement, etc., should also be considered. • The coupling of experimental studies and thermodynamic modeling is also highly recommended because these methods inform and direct one another leading to greater confidence in and understanding of the results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Systematic Validation of Ensemble Cloud-Process Simulations using Polarimetric Radar Observations and Simulator over the NASA Wallops Flight Facility

The BiLateral Operational Storm-Scale Observation and Modeling (BLOSSOM) project was initiated to establish a long-term supersite to improve understanding of cloud physical states and processes as well as to support satellite and climate model programs over the WFF site via a bilateral approach of storm-scale observations and process modeling. This study highlights a noble systematic validation framework of the BLOSSOM ensemble cloud-process simulations through mixed-phase, light-rain, and deep-convective precipitation cases. The framework consists of creating a domain-shifted ensemble of large-scale forcing datasets, and configuring and performing cloud-process simulations with three different bulk microphysics schemes. Validation uses NASA S-band dual-POLarimetric radar (NPOL) observations in the form of statistical composites and skill scores via a polarimetric radar simulator and newly developed CfRad Data tool (CfRAD). While the simulations capture the overall structures of the reflectivity composites, polarimetric signals are still poorly simulated, mainly due to a lack of representation of ice microphysics diversity in shapes, orientation distributions, and their complex mixtures. Despite the limitation, this new ensemble-based validation framework demonstrates that 1) no particular forcing or microphysics scheme outperforms the rest and 2) the skill scores of coarse- and fine-resolution ensemble simulations with different domain-shifted forcing and microphysics schemes are highly correlated with each other with no clear improvement. On the other hand, this suggests that coarse-resolution ensemble simulations are relevant for selecting the best meteorological forcing and microphysics scheme before conducting computationally demanding large eddy simulations (LESs) in support of aircraft and satellite instrument development as well as cloud-precipitation-convection parameterizations.

54 ENVIRONMENTAL SCIENCES↗

CORAL: A framework for rigorous self-validated data modeling and integrative, reproducible data analysis

Abstract Background Many organizations face challenges in managing and analyzing data, especially when relevant datasets arise from multiple sources and methods. Analyzing heterogeneous datasets and additional derived data requires rigorous tracking of their interrelationships and provenance. This task has long been a Grand Challenge of data science and has more recently been formalized in the FAIR principles: that all data objects be Findable, Accessible, Interoperable, and Reusable, both for machines and for people. Adherence to these principles is necessary for proper stewardship of information, for testing regulatory compliance, for measuring the efficiency of processes, and for facilitating reuse of data-analytical frameworks. Findings We present the Contextual Ontology-based Repository Analysis Library (CORAL), a platform that greatly facilitates adherence to all 4 of the FAIR principles, including the especially difficult challenge of making heterogeneous datasets Interoperable and Reusable across all parts of a large, long-lasting organization. To achieve this, CORAL's data model requires that data generators extensively document the context for all data, and our tools maintain that context throughout the entire analysis pipeline. CORAL also features a web interface for data generators to upload and explore data, as well as a Jupyter notebook interface for data analysts, both backed by a common API. Conclusions CORAL enables organizations to build FAIR data types on the fly as they are needed, avoiding the expense of bespoke data modeling. CORAL provides a uniquely powerful platform to enable integrative cross-dataset analyses, generating deeper insights than are possible using traditional analysis tools.

97 MATHEMATICS AND COMPUTING↗

A Decomposition-Based Learn-To-Optimize Approach with Feasibility Layer Assistance for Sub-Hourly Unit Commitment

Sub-hourly unit commitment (UC) with 15-min intervals is gaining significant attention as a way to respond rapidly to the fluctuations in electricity supply and demand introduced by renewable resources. However, the increased temporal resolution and complex inter-temporal dependencies pose substantial computational challenges for traditional optimization methods. To this end, this paper explores a decomposition-based learn-to-optimize approach. Building on recent advances in machine learning, our method revisits the long- overlooked Lagrangian relaxation framework, which is a classical decomposition technique that enables tractable subproblem solving. These smaller subproblems are inherently well-suited for machine learning, as their reduced dimensionality and structural regularity allow predictive models to efficiently learn and generalize solution patterns. We thus propose a generic predictive model, which embeds Gated Recurrent Units (GRUs) and Attention in the encoder-decoder structure, and integrate a rule-based feasibility layer to capture temporal dependencies, reduce training effort, and improve feasibility w.r.t. unit-level constraints. Our method has been validated on the IEEE 118-bus system, demonstrating promising performance in solving sub-hourly UC problems efficiently and feasibly.

97 MATHEMATICS AND COMPUTING↗

Evaluation of a practical approach for field scale moisture flow modeling in heterogeneous media at a semiarid site

Abstract A practical approach for modeling field‐scale moisture flow in a highly heterogeneous unsaturated medium is described in this study. The validity of this approach is demonstrated through comparison of the numerical simulations with field observations at a semiarid site located in southcentral Washington State. The methodology is based on upscaling the core scale hydraulic properties and combining power‐law and tensorial connectivity‐tortuosity (PA‐TCT) approaches to derive macroscopic anisotropy parameters for each hydrostratigraphic unit (HSU) identified in the field. Each heterogeneous HSU is approximated by an equivalent homogeneous medium (EHM) model for which PA‐TCT parameters are used in the flow simulations. The available field data on moisture content and matric potential are compared with steady‐state flow simulations based on the mean form of Richards' equation. While the homogenization or averaging of heterogeneities, embedded in the EHM modeling approximation, cannot capture all of the field‐scale variability, the simulated steady‐state moisture and matric potential profiles capture well the central tendency of the field data. This approach is deemed practical for assessing the fate and transport of contaminants in highly heterogeneous unsaturated media at the transport scale of hundreds of meters.

Khaleel, Raziuddin↗

Multiphysics Simulation of KRUSTY Warm Critical Experiments Using MOOSE Tools

A series of critical experiments were performed during the Kilopower Reactor Using Stirling TechnologY (KRUSTY) project, producing valuable and unique data for the validation of corresponding microreactor models. In this paper, the development of a high-fidelity multiphysics model of the KRUSTY microreactor within the MOOSE ecosystem is presented, with a focus on the microreactor configuration during the warm critical experiments. The model was established by coupling a deterministic neutronics model using the Griffin code, with a BISON thermomechanical model. The multiphysics model successfully simulated the KRUSTY 15 ¢ and 30 ¢ warm critical reactivity insertion experiments in satisfactory agreement with the experimental measurement data. In conclusion, the modeling results demonstrated the performance of MOOSE-based multiphysics tools in microreactor simulations, and spotlighted the useful applications of these tools in supporting microreactor design, qualification, and licensing activities.

KRUSTY↗

Using Residential and Office Building Archetypes for Energy Efficiency Building Solutions in an Urban Scale: A China Case Study

Building energy consumption accounts for 36% of the overall energy end use worldwide and is growing rapidly as developing countries continue to urbanize. Understanding the energy use at urban scale will lay the foundation for identification of energy efficiency opportunities to be deployed at speed. China has almost half of global new constructions and plays an important role in building suitability. However, an open source national building energy consumption database is not available in China. To provide data support for building energy consumptions, this paper used a simulation method to develop an urban building energy consumption database for a pilot city in Wuhan, China. First, residential, small, and large office building archetype energy models were created in EnergyPlus to represent typical building energy consumption in Wuhan. The baseline reference model simulation results were further validated using survey data from the literature. Second, stochastic simulations were conducted to consider different design parameters and occupants’ energy usage intensity scenarios, such as thermal properties of the building envelope, lighting power density, equipment power density, HVAC (heating, ventilation and air conditioning) schedule, etc. A building energy consumption database was generated for typical building archetypes. Third, data-driven regression analysis was conducted to support quick building energy consumption prediction using key high- level building information inputs. Finally, a web-based urban energy platform and an interface were developed to support further third-party application development. The research is expected to provide fast energy efficiency building design solutions for urban planning, new constructions as well as building retrofits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Technology Demonstration of a High-Pressure Swirl Oxy-Coal Combustor

This technical report presents the exploration of the design and prototyping of a High-Pressure Swirl Oxy-coal Combustor. Pressurized oxy-coal combustion systems have the potential to improve efficiency along with an increased carbon capture rate. Reduction of flue gas at higher pressure, smaller system size, and capital cost reductions render high-pressure oxy-coal systems particularly attractive as next-generation energy-producing systems. High-pressure oxy-coal combustion systems are a recent concept, and thus operability issues of combustor designs for such systems are not fully understood. Significant challenges exist to maintain oxy-coal combustion stability at elevated pressure and a high CO 2 diluent environment. Although a body of knowledge exists for high-pressure oxygen combustion in rocket engines (or similar applications), it is yet to be strategized how these fundamental concepts can be translated to low-temperature CO 2 diluent combustion regimes. The realization of the pressurized oxy-coal based systems requires combustor components to be designed and demonstrated for an operating pressure over 10 bar. However, pressurized oxy-coal combustor design information at this pressure range and scale relevant to validate those proposed systems is currently limited. Experimental data from MWth scale oxy-coal combustors are needed to identify the optimal trade-off between net efficiency and systems size. The proposed effort is aimed at demonstrating a 1 MWth down-fired swirl Oxy-Coal combustor and investigate the interrelation between combustor operating conditions (pressure; flame stability; flue gas recirculation ratio) and conversion efficiencies to minimize oxygen requirements. One of the key challenges is to configure burner design (i.e., swirl number and injector) and operating conditions for high-pressure oxy-coal combustion systems. These experiments differ from current systems partly due to the high theoretical flame temperature and related burner operability issues associated with oxy-combustion. An ASPEN PLUS® model study for 550 MWe TIPS and ENEL pressurized oxy-coal systems with CO 2 recirculation was performed to evaluate system design, subsystems sizing, and operating condition determination. The system analysis effort included TRL and technology gap determination of subsystems and critical components. This information was scaled to develop design requirements (design pressure and flue gas recirculation: RR Flue Gas = $\frac{m_{flue}}{m_{total}}$) for the 1 MWth combustor. The effects of a wide range of carbon dioxide recirculation ratios on the thermal efficiency of ENEL and TIPS cycles are studied. The pressure of 10 bar and 80 bar are used for ENEL and TIPS cycles, respectively. The thermal efficiency of ENEL is significantly higher than the efficiency of TIPS at a pressure of less than 10 bar. The insights from system analysis were then used to design a 1 MWth swirl oxy-coal combustor. Flame temperature analysis and material strength analysis was performed to determine the combustor thickness. The structural integrity of the combustor was validated by finite element analysis using Abacus® and Hypermesh®. Feasibility of igniters and secondary burners are investigated in successful high-pressure oxy-methane combustion. The secondary burners are designed in such a way that it can operate between 100 to 500 kW firing input. Three generations of the pintle injector were designed based on swirl numbers (S=0, 0.9, and 1.2). Key pintle injector parameters such as pintle size, pintle orifice size, spray pattern were investigated by cold flow tests. Information from these tests was used to modify injector design for smooth and successful operation. A 5 mm pintle orifice size was decided upon as the optimum size for oxy-coal operation for the combustor. Shadow sizing experiments were performed to identify the atomization rate of each injector. Different coal water slurry mixtures (30 – 50% coal by wt% in the mixture) at various total momentum ratios (TMR) were investigated for this purpose. These experiments provided decisive information to choose the best design of the injector. The injector with 1.2 swirl provided higher atomization in all cases than other designs. The mean equivalent droplet size of the jet was similar at different TMR and mixture ratios using this injector, thus making it suitable for use in most cases. Therefore, the 1.2 swirl-pintle injector was chosen for the shakedown test. The combustor and other sub-systems, including feed systems and control and data acquisition, have been manufactured, assembled, and integrated. The total system integration and installation began on July 1, 2020. The shake-down tests and initial operational capability demonstration are expected to be completed by September 30, 2020.

01 COAL, LIGNITE, AND PEAT↗

Aerosols from anthropogenic and biogenic sources and their interactions – modeling aerosol formation, optical properties, and impacts over the central Amazon basin

The Green Ocean Amazon experiment – GoAmazon 2014–2015 – explored the interactions between natural biogenic forest emissions from central Amazonia and urban air pollution from Manaus. Previous GoAmazon 2014–2015 studies showed that nitrogen oxide (NO x = NO + NO 2 ) and sulfur oxide (SO x ) emissions from Manaus strongly interact with biogenic volatile organic compounds (BVOCs), affecting secondary organic aerosol (SOA) formation. In previous studies, ground-based and aircraft measurements provided evidence of SOA formation and strong changes in aerosol composition and properties. Aerosol optical properties also evolve, and their impacts on the Amazonian ecosystem can be significant. As particles age, some processes, such as SOA production, black carbon (BC) deposition, particle growth and the BC lensing effect change the aerosol optical properties, affecting the solar radiation flux at the surface. This study analyzes data and models SOA formation using the Weather Research and Forecasting with Chemistry (WRF-Chem) model to assess the spatial variability in aerosol optical properties as the Manaus plumes interact with the natural atmosphere. The following aerosol optical properties are investigated: single scattering albedo (SSA), asymmetry parameter (g aer ), absorption Ångström exponent (AAE) and scattering Ångström exponent (SAE). These simulations were validated using ground-based measurements at three experimental sites, namely the Amazon Tall Tower Observatory – ATTO (T0a), downtown Manaus (T1), Tiwa Hotel (T2) and Manacapuru (T3), as well as the U.S. Department of Energy (DOE) Gulfstream 1 (G-1) aircraft flights. WRF-Chem simulations were performed over 7 d during March 2014. Results show a mean biogenic SOA (BSOA) mass enrichment of 512 % at the T1 site, 450 % in regions downwind of Manaus, such as the T3 site, and 850 % in areas north of the T3 site in simulations with anthropogenic emissions. The SOA formation is rather fast, with about 80 % of the SOA mass produced in 3–4 h. Comparing the plume from simulations with and without anthropogenic emissions, SSA shows a downwind reduction of approximately 10 %, 11 % and 6 % at the T1, T2 and T3 sites, respectively. Other regions, such as those further downwind of the T3 site, are also affected. The g aer values increased from 0.62 to 0.74 at the T1 site and from 0.67 to 0.72 at the T3 site when anthropogenic emissions are active. During the Manaus plume-aging process, a plume tracking analysis shows an increase in SSA from 0.91 close to Manaus to 0.98 160 km downwind of Manaus as a result of SOA production and BC deposition.

54 ENVIRONMENTAL SCIENCES↗

Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies

The current pandemic demands a search for therapeutic agents against the novel coronavirus SARS-CoV-2. In this work, we present an efficient computational strategy that combines machine learning (ML)-based models and high-fidelity ensemble docking studies to enable rapid screening of possible therapeutic ligands. Targeting the binding affinity of molecules for either the isolated SARS-CoV-2 S-protein at its host receptor region or the S-protein:human ACE2 interface complex, we screen ligands from drug and biomolecule data sets that can potentially limit and/or disrupt the host-virus interactions. Top scoring one hundred eighty-seven ligands (with 75 approved by the Food and Drug Administration) are further validated by all atom docking studies. Important molecular descriptors ( 2 χ n , topological surface area, and ring count) and promising chemical fragments (oxolane, hydroxy, and imidazole) are identified to guide future experiments. Overall, this work expands our knowledge of small-molecule treatment against COVID-19 and provides a general screening pathway (combining quick ML models with expensive high-fidelity simulations) for targeting several chemical/biochemical problems.

60 APPLIED LIFE SCIENCES↗

Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?

Impact sensitivity engineering of high-energy molecular crystals requires accurate predictive models. For this purpose, the promising multi-phonon based approach is selected, assessing a bit more its strengths and weaknesses. Presently used with high-quality phonon calculations of 22 molecular crystals, using a physics-based criterion to determine the phonon bath extent, the resulting intrinsic shock sensitivity index (SSI) is compared to the most common marker of impact sensitivity, h 50 , as determined from drop-weight impact tests. Selecting a data subset from experiments performed under very similar conditions (2.5 kg hammer with grit and 30–40 mg samples), the model can predict h 50 values for mono-molecular crystals with very good accuracy, including the ability to discriminate the polymorphs of HMX and CL20. This very good agreement validates an initial indirect up-pumping mechanism occurring under these conditions, where the doorway modes also interact with the phonon bath. However, the phonon bath criterion for mono-molecular crystals does not transfer well to cocrystals. Owing to the vibrational coupling of the co-molecules, it seems a broader phonon bath should be considered. Additionally recalling experimental uncertainty and various experimental factors affecting h 50 values for a given compounds, we recommend that the density of the sample, granularity and morphology be systematically considered and reported along with measurements, which will in turn allow for more systematic data and predictive capabilities for sensitivity models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Relativistic effects in Green's function Monte Carlo calculations of neutrino-nucleus scattering

Here, microscopic calculations of neutrino-nucleus scattering cross sections are critical for the success of the neutrino-oscillation program. In addition to retaining nuclear correlations in the initial and final state of the reaction, they are based on consistent nuclear interactions and transition current operators, thereby enabling robust uncertainty quantification. In this work, we address a significant limitation of these microscopic methods, which arises from their nonrelativistic nature. By performing the calculations in a reference frame that minimizes nucleon momenta and utilizing the so-called two-fragment model, we extend the applicability of Green's function Monte Carlo calculations of neutrino-nucleus scattering to higher momenta than currently possible. To validate this approach, we compare our theoretical predictions against inclusive data measured by the MiniBooNE, T2K, and MINER ν A experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Wind Energy Forecasting with the Weather Research and Forecasting Model

This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Siemens Energy, Inc. (Siemens) to develop a wind resource forecasting tool. LLNL was to develop an independent high-resolution mesoscale modeling capability forecasting tool that could be implemented in conjunction with existing wind farm control and monitoring software to provide forecasting of wind resources using local observations of winds and temperature. Research with LLNL’s state-of-the-art large-eddy simulation meteorological prediction model, based on the community WRF model and innovative turbulence parameterizations, would improve that model’s applicability to large wind farms offshore and in complex terrain. The modeling capability would include uncertainty quantification. Finally, the application of the modeling tool and existing global climate change predictions would enable the delineation of the likely effects of climate change on wind resources. Siemens was to provide high time resolution hub-height wind speed and other meteorological data streams, including temperature profiles from wind farms, for LLNL to incorporate into the modeling system, to validate and tune this forecasting model for their locations of interest. These data streams would also be used for longer-term studies of correlations of wind resources to climate oscillations to indicate how long-term climate change trends may affect the available wind resource. Siemens would also provide information and observations of turbine wakes for incorporation into the modeling tool. By implementing state-of-the-art turbulence parameterizations into a simulation model and/or ensembles of simulation models, and by integrating real-time hub height wind speed and other meteorological datastreams from wind farms into that model or ensemble of models, LLNL would develop a forecasting tool that could be implemented by Siemens as an add-on to existing wind farm control and monitoring software to provide owners with useful resource forecasting. The desired outcome was that the accuracy level of the output would be sufficient to substantiate power output commitments. The final deliverable for this work would consist of a document outlining the algorithms and software tools that could be integrated into Siemens Wind Park Supervisor.

17 WIND ENERGY↗