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DOE OSTI2020

Faint and Fading Tails: The Fate of Stripped H i Gas in Virgo Cluster Galaxies

Although many galaxies in the Virgo cluster are known to have lost significant amounts of H i gas, only about a dozen features are known where the H i extends significantly outside its parent galaxy. Previous numerical simulations have predicted that H i removed by ram pressure stripping should have column densities far in excess of the sensitivity limits of observational surveys. We construct a simple model to try and quantify how many streams we might expect to detect. This accounts for the expected random orientation of the streams in position and velocity space as well as the expected stream length and mass of stripped H i. Using archival data from the Arecibo Galaxy Environment Survey, we search for any streams that might previously have been missed in earlier analyses. We report the confident detection of 10 streams as well as 16 other less-certain detections. We show that these well match our analytic predictions for which galaxies should be actively losing gas; however, the mass of the streams is typically far below the amount of missing H i in their parent galaxies, implying that a phase change and/or dispersal renders the gas undetectable. By estimating the orbital timescales, we estimate that dissolution rates of 1–10 M {sub ⊙} yr{sup −1} are able to explain both the presence of a few long, massive streams and the greater number of shorter, less-massive features.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Genomic prediction of regional-scale performance in switchgrass ( Panicum virgatum ) by accounting for genotype-by-environment variation and yield surrogate traits

Switchgrass is a potential crop for bioenergy or carbon capture schemes, but further yield improvements through selective breeding are needed to encourage commercialization. To identify promising switchgrass germplasm for future breeding efforts, we conducted multisite and multitrait genomic prediction with a diversity panel of 630 genotypes from 4 switchgrass subpopulations (Gulf, Midwest, Coastal, and Texas), which were measured for spaced plant biomass yield across 10 sites. Our study focused on the use of genomic prediction to share information among traits and environments. Specifically, we evaluated the predictive ability of cross-validation (CV) schemes using only genetic data and the training set (cross-validation 1: CV1), a subset of the sites (cross-validation 2: CV2), and/or with 2 yield surrogates (flowering time and fall plant height). We found that genotype-by-environment interactions were largely due to the north–south distribution of sites. The genetic correlations between the yield surrogates and the biomass yield were generally positive (mean height r = 0.85; mean flowering time r = 0.45) and did not vary due to subpopulation or growing region (North, Middle, or South). Genomic prediction models had CV predictive abilities of –0.02 for individuals using only genetic data (CV1), but 0.55, 0.69, 0.76, 0.81, and 0.84 for individuals with biomass performance data from 1, 2, 3, 4, and 5 sites included in the training data (CV2), respectively. To simulate a resource-limited breeding program, we determined the predictive ability of models provided with the following: 1 site observation of flowering time (0.39); 1 site observation of flowering time and fall height (0.51); 1 site observation of fall height (0.52); 1 site observation of biomass (0.55); and 5 site observations of biomass yield (0.84). The ability to share information at a regional scale is very encouraging, but further research is required to accurately translate spaced plant biomass to commercial-scale sward biomass performance.

09 BIOMASS FUELS↗

DOE OSTI2020

Scalable, Physical Effects Measurable Microgrid for Cyber Resilience Analysis (SPEMMCRA)

The ability to advance state of the art automated protections for industrial control systems (ICS) has as a precursor in the ability to understand the tradeoff space. That is, to enable a cyber feedback loop in a control system environment you must first consider both the security mitigation available, the benefits and the impacts to the control system functionality when the mitigation is used. More damaging impacts could be precipitated that the mitigation was intended to rectify. This paper details networked ICS that controls a simulation of the frequency response represented with the swing equation. The microgrid loads and base generation can be balanced through the control of an emulated battery and power inverter. The simulated plant, which is implemented in Raspberry Pi computers, provides an inexpensive platform to realize the physical effects of cyber attacks to show the tradeoffs of available mitigatoins. This network design can include a commercial ICS controller to introduce real world implementation of feedback controls, and provides a scalable, physical effects measurable Microgrid for cyber resilience analysis (SPEMMCRA).

42 ENGINEERING↗

DOE OSTI2024

Modeled Retrofit Package Performance for Schools

This report details modeled energy performance and savings from retrofit packages in prototypical school buildings in climate zones throughout the U.S. The information herein serves as a reference for elementary and secondary schools interested in implementing retrofit packages in their facilities for energy savings as well as health and safety benefits. School models developed for simulating package performance differentiated between rural and urban environments. Simulations were run for 10 distinct climate zones covering a range of climate conditions throughout the U.S. Results include savings estimates for electricity, natural gas, CO 2 emissions, and annual utility costs for nine different retrofit packages that combine energy conservation measures, including HVAC controls and equipment upgrades, lighting efficiency upgrades, and electrification technologies such as heat pumps for space conditioning and domestic hot water. Nine additional retrofit packages were also developed for elementary schools and modeled in two climate zones. Appendix B describes the additional retrofit packages and presents savings estimates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials Using MALAMUTE

Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy, aims to develop and qualify additively-manufactured materials for nuclear applications. The key challenges to these efforts are the microstructural variabilities observed on the AM products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-through-put experimental and modeling techniques to accelerate the qualification efforts. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the AM process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture the microstructural variabilities is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning modeling capabilities to develop a digital twin for AM that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation for AM materials. The melting and subsequent solidification that occurs during the AM process is a complex phenomenon that requires multiscale multiphysics analysis. Idaho National Laboratory’s (INL) Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for AM materials in an efficient, reliable, and cost-effective way. This work package focuses on understanding the role of process variabilities on the various microstructural characteristics of the AM materials. Microstructures unique to AM materials, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. In fiscal year (FY) 24, we significantly advanced upon our work in the last fiscal year, both on physics-based and ML models. The alloy solidification model available in MOOSE has been extended to incorporate the thermodynamic properties and free energy relevant to 316SS. The model demonstrates the Cr segregation that occurs during solidifcation. It is demonstrated that rate of solidification and solute segregation is primarily influence by the cooling rate dictating the level of freezing. This work captures the microstructural variabilities at the subgrain level that are often missing in the part-scale models. With an aim to connect the microstructural evolution model to realistic process conditions, a reduced order model is developed for predicting the thermal conditions around meltpool from high-fidelity process simulations. Furthermore, machine learning approach is used to accelerate the temperature prediction during the AM process. In the following years, MALAMUTE will be used to connect different aspects of the models and quantitatively predict the microstructural evolution. The developed ML-based surrogate model will consider the process conditions as the input to predict the microstructural features in a cost-effective way. The generated microstructures can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work help identify the key microstructural features at the subgrain level that are significant in property/performance prediction of the AM products. This work will provide inputs to the large-scale process variability models to reevaluate and validate assumptions/simplifications made in the part-scale models. Furthermore, through active learning this work will help identify the data need from both modeling and experimental sides for development of a robust digital twin for AM.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Synthetic Digital Environments for Training Robots on Earth & Beyond [Poster]

Creating physical replicas of real-world environments to train robots for challenging outdoor tasks, whether constructing energy infrastructure like solar farms on Earth or on the Moon and Mars, is prohibitively expensive. This project will prototype a high-fidelity digital twin framework using NVIDIA IsaacSim to create realistic digital representations of robotic systems and their operating conditions, including varied terrains and environmental factors, allowing robots to learn and adapt in a faster, safer, and more affordable way to tackle unpredictable challenges in terrestrial and extraterrestrial applications. The Robotic Space Exploration (RoSE) Lab at Colorado School of Mines focused on the development and testing of synthetic digital twins to explore multi-physics interactions between robots and unstructured environments, with emphasis on lunar conditions such as deformable regolith, reduced gravity, and terrain-robot contact dynamics. The Industrialized Construction Innovation (ICI) team at National laboratory of the Rockies (NLR), simulated robotic apparatus and construction workflows using synthetic digital twins to inform real-world deployment, targeting application-driven use cases such as robotic construction of a scaled prototype of a photovoltaic energy infrastructure. Joint efforts between RoSE and ICI are continuing to explore how environment-scale multi-physics modeling and application-level robotic system simulation could be integrated to support robotic construction of energy infrastructure in highly unstructured environments, including scenarios relevant to the Lunar South Pole.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials using MALAMUTE

The Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy aims to develop and qualify additively manufactured materials for nuclear applications. One key challenge to this is the microstructural variability observed in the additively manufactured products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-throughput experimental and modeling techniques to accelerate qualification. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the additive manufacturing process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture microstructural variability is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning models to develop a digital twin for additive manufacturing that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation. The melting and subsequent solidification that occurs during the additive process is a complex phenomenon that requires multiscale multiphysics analysis. This work package focuses on understanding the role of process variabilities on the unique microstructural characteristics of additively manufactured materials. Microstructural features at the subgrain level, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. Idaho National Laboratory’s Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for additively manufactured materials in an efficient, reliable, and cost-effective way. This work focuses on capturing the microstructural variabilities at the subgrain level that are often missing in the part-scale models. In fiscal year 2025, we significantly advanced upon our work in the last fiscal year, in terms of the predictive capabilities of the physics-based and ML models, by adding the capabilities to capture subgrain-level micro-segregation during solidification using phase-field model and to predict the time-dependent dynamics of the AM process through the MOGPAR model. The alloy solidification model in MOOSE incorporates the thermodynamic properties and free energy relevant to 316 stainless steel. The model demonstrates the Cr and Ni segregation that occurs during solidification, including that the rate of solidification. The microstructural evolution model is connected to the process conditions via the surrogate model developed in this work. This enables predictions of the final microstructure in conjunctions with the manufacturing process. This work supports AMMT's rapid qualification goals by laying the foundation for an efficient and cost-effective model establishing the PSPP correlation for AM. The generated microstructures and predicted micro-segregation can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work helps to identify the key microstructural features at the subgrain level that are significant in property and performance predictions of additively manufactured components. This work will also provide inputs to the large-scale process variability models to reevaluate and validate assumptions and simplifications made in the part-scale models. Furthermore, through active learning this work can help identify the data need from both modeling and experimental sides for development of a robust digital twin for additive manufacturing and accelerate the AMMT's qualification efforts.

36 - MATERIALS SCIENCE↗

DOE OSTI2023

Envisioning urban environments resilient to vector-borne diseases: a protocol to study dengue in Vietnam

Transmitted primarily by Aedes aegypti (Ae. aegypti) and Aedes albopictus (Ae. albopictus), arboviral diseases pose a major global public health threat. Dengue, chikungunya, and zika are increasingly prevalent in Southeast Asia. Among other arboviruses, dengue and zika are becoming more common in Central and South America. Given human encroachment into previously uninhabited, often deforested areas, to provide new housing in regions of population expansion, conceptualizing built urban environments in a novel way is urgently needed to safeguard against the growing climate change-driven threat of vector-borne diseases. By understanding the spread from a One Health perspective, enhanced control and prevention can be achieved. This is particularly important considering that climate change is likely to significantly impact the persistence of ponded water where mosquitoes breed due to increasing temperature and shifting rainfall patterns with regard to magnitude, duration, frequency, and season. Models can incorporate aquatic mosquito stages and adult spatial dynamics when habitats are heterogeneously available, thereby including dispersal and susceptible-exposed-infected-recovered (SEIR) epidemiology. Coupled with human population distribution (density, locations), atmospheric conditions (air temperature, precipitation), and hydrological conditions (soil moisture distribution, ponding persistence in topographic depressions), modeling has improved predictive ability for infection rates. However, it has not informed interventional approaches from an urban environment perspective which considers the role of ponds/lakes that support green spaces, the density of population that enables rapid spread of disease, and varying micro-habitats for various mosquito stages under climate change. Here, for an example of dengue in Vietnam, a preventive and predictive approach to design resilient urban environments is proposed, which uses data from rapidly expanding metropolitan communities to learn continually. This protocol deploys computational approaches including simulation and machine learning/artificial intelligence, underpinned by surveillance and medical data for validation and adaptive learning. Its application may best inform urban planning in low-middle income countries in tropical zones where arboviral pathogens are prevalent.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Neutrino fast flavor oscillations with moments: Linear stability analysis and application to neutron star mergers

Providing an accurate modeling of neutrino physics in dense astrophysical environments such as binary neutron star mergers presents a challenge for hydrodynamic simulations. Nevertheless, understanding how flavor transformation can occur and affect the dynamics, the mass ejection, and the nucleosynthesis will need to be achieved in the future. Computationally expensive, large-scale simulations frequently evolve the first classical angular moments of the neutrino distributions. By promoting these quantities to matrices in flavor space, we develop a linear stability analysis of fast flavor oscillations using only the first two “quantum” moments, which notably requires generalizing the classical closure relations that appropriately truncate the hierarchy of moment equations in order to treat quantum flavor coherence. After showing the efficiency of this method on a well-understood test situation, we perform a systematic search of the occurrence of fast flavor instabilities in a neutron star merger simulation. Here, we discuss the successes and shortcomings of moment linear stability analysis, as this framework provides a time-efficient way to design and study better closure prescriptions in the future.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Model Validation and Uncertainty Quantification on the KRUSTY Microreactor Design Using GRIFFIN Neutron Transport Code [Poster]

Argonne National Laboratory (ANL) and INL have developed a GRIFFIN steady state neutronics model for the multiphysics simulations of the Kilopower Reactor Using Sterling TechnologY (KRUSTY) microreactor in the Multiphysics Object Oriented Simulation Environment (MOOSE). The reliability of such deterministic neutronics models can be validated by comparing with computations from Monte Carlo codes (e.g. MCNP, SERPENT, OpenMC, Shift, etc). Furthermore, potential modeling/design improvements can be identified by incorporating uncertainty quantification (UQ), which can be performed by MOOSE’s Stochastic Tools Module (STM). KRUSTY is a prototype for a 5-kW thermal nuclear-powered space reactor. Its primary components consist of nuclear fuel, heat pipes, a control rod, a reflector, and the shielding. The fuel consists of 3 stacked U-7.65Mo cylinders with a hole in the center for the control rod. 8 liquid sodium heat pipes transfer fission energy from the solid fuel block to the Sterling power conversion system where the energy is extracted, and the cooled sodium flows back to the core via capillary action . The movable Boron Carbide control rod regulates the neutron population during startup or when a reactor temperature boost is needed . The beryllium oxide reflector is in 3 places in the reactor; it surrounds the core axially, it lies beneath the core on a platen, and it is present in the shim. The axial and lower reflectors rest on an adjustable stainless-steel platen that moves upward to cover the fuel and help the reactor reach criticality. Lastly, radial stainless steel surrounds the core offering protection from radiation exposure .

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Large-scale Linear Magnetic Holes with Magnetic Mirror Properties in Hybrid Simulations of Solar Wind Turbulence

Magnetic holes (MHs) are coherent magnetic field dips whose size ranges from fluid to kinetic scale, ubiquitously observed in the heliosphere and in planetary environments. Despite the long-standing effort in interpreting the abundance of observations, the origin and properties of MHs are still debated. In this Letter, we investigate the interplay between plasma turbulence and MHs, using a 2D hybrid simulation initialized with solar wind parameters. We show that fully developed turbulence exhibits localized elongated magnetic depressions, whose properties are consistent with linear MHs frequently encountered in space. The observed MHs develop self-consistently from the initial magnetic field perturbations by trapping hot ions with large pitch angles. Ion trapping produces an enhanced perpendicular temperature anisotropy that makes MHs stable for hundreds of ion gyroperiods, despite the surrounding turbulence. We introduce a new quantity, based on local magnetic field and ion temperature values, to measure the efficiency of ion trapping, with potential applications to the detection of MHs in satellite measurements. We complement this method by analyzing the ion velocity distribution functions inside MHs. Our diagnostics reveal the presence of trapped gyrotropic ion populations, whose velocity distribution is consistent with a loss cone, as expected for the motion of particles inside a magnetic mirror. Our results have potential implications for the theoretical and numerical modeling of MHs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

OpenSn: A massively parallel, open-source simulation environment for discrete ordinates radiation transport

OpenSn is an open-source, massively parallel deterministic radiation transport code for solving the discrete-ordinates ( S N ) form of the Boltzmann transport equation on unstructured, arbitrary polyhedral meshes. It supports high-fidelity simulations involving steady-state, eigenvalue, and adjoint problems for neutral particles (e.g., neutrons, photons, multi-particles), using the multigroup approximation in energy. OpenSn combines angular discretization via discrete ordinates with a discontinuous Galerkin finite element method (DGFEM) in space, enabling accurate resolution of transport physics on arbitrary polyhedral cells, included locally refined spatial grids. It includes multiple angular quadrature types, including locally refined angular quadratures. Written in modern C++ with a Python API, OpenSn runs efficiently on platforms ranging from laptops to supercomputers. The transport sweep algorithm is implemented using a task-based, directed-acyclic-graph (DAG) approach for each angle and supports asynchronous parallelism across thousands of MPI ranks. Group-set aggregation improves compute intensity, and synthetic acceleration techniques (e.g., diffusion synthetic acceleration, second-moment method) enhance solver convergence. OpenSn has been verified on reactor physics problems and demonstrated excellent weak and strong scaling performance on more than 32,768 processes, making it a versatile and robust platform for large-scale transport simulations in complex geometries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Use of Digital Real-Time Simulation and Optimization to Identify Maximum Real Power Injection on Banshee Distribution Network

This study investigates the hosting capacity of the Banshee Distribution Network by optimizing the real power injection at carefully selected Distributed Energy Resource (DER) locations. The analysis is conducted within the framework of power system operational constraints, including bus voltage ranges, thermal line ratings, and transformer loading limits. A Python-based Genetic Algorithm (GA), implemented using the PyGAD library, is employed to iteratively identify the optimal power injection configuration that maximizes network utilization while preserving system reliability. The methodology integrates a real-time simulation environment using the Real-Time Digital Simulator (RTDS), allowing high-fidelity evaluation of power flow and voltage behavior under each proposed injection scenario. By coupling the optimization algorithm with real-time simulation feedback, this approach ensures that both static and dynamic constraints are enforced during the evaluation process. The GA leverages evolutionary operators such as selection, crossover, and mutation to navigate the nonlinear search space efficiently. The results of the study delineate the feasible hosting capacity at three targeted buses, reflecting maximum real power levels that can be injected without causing voltage violations, transformer overloading, or line congestion. These findings provide a decision- support tool for distribution planners and utilities aiming to integrate higher penetrations of DERs in existing infrastructure. Additionally, the work lays the foundation for extending such optimization techniques to multi-objective formulations, including economic dispatch and reactive power coordination, in future studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Use of Digital Real-Time Simulation and Optimization to Identify Maximum Real Power Injection on the Banshee Distribution Network: Preprint

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

The Aemulus Project. VI. Emulation of Beyond-standard Galaxy Clustering Statistics to Improve Cosmological Constraints

Abstract There is untapped cosmological information in galaxy redshift surveys in the nonlinear regime. In this work, we use the Aemulus suite of cosmological N -body simulations to construct Gaussian process emulators of galaxy clustering statistics at small scales (0.1–50 h −1 Mpc) in order to constrain cosmological and galaxy bias parameters. In addition to standard statistics—the projected correlation function w p ( r p ), the redshift-space monopole of the correlation function ξ 0 ( s ), and the quadrupole ξ 2 ( s )—we emulate statistics that include information about the local environment, namely the underdensity probability function P U ( s ) and the density-marked correlation function M ( s ). This extends the model of Aemulus III for redshift-space distortions by including new statistics sensitive to galaxy assembly bias. In recovery tests, we find that the beyond-standard statistics significantly increase the constraining power on cosmological parameters of interest: including P U ( s ) and M ( s ) improves the precision of our constraints on Ω m by 27%, σ 8 by 19%, and the growth of structure parameter, f σ 8 , by 12% compared to standard statistics. We additionally find that scales below ∼6 h −1 Mpc contain as much information as larger scales. The density-sensitive statistics also contribute to constraining halo occupation distribution parameters and a flexible environment-dependent assembly bias model, which is important for extracting the small-scale cosmological information as well as understanding the galaxy–halo connection. This analysis demonstrates the potential of emulating beyond-standard clustering statistics at small scales to constrain the growth of structure as a test of cosmic acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗

DOE OSTI2021

Trailhead for quantum simulation of SU(3) Yang-Mills lattice gauge theory in the local multiplet basis

Maintaining local interactions in the quantum simulation of gauge field theories relegates most states in the Hilbert space to be unphysical—theoretically benign, but experimentally difficult to avoid. Reformulations of the gauge fields can modify the ratio of physical to gauge-variant states often through classically preprocessing the Hilbert space and modifying the representation of the field on qubit degrees of freedom. This paper considers the implications of representing SU(3) Yang-Mills gauge theory on a lattice of irreducible representations in both a global basis of projected global quantum numbers and a local basis in which controlled-plaquette operators support efficient time evolution. Classically integrating over the internal gauge space at each vertex (e.g., color isospin and color hypercharge) significantly reduces both the qubit requirements and the dimensionality of the unphysical Hilbert space. Initiating tuning procedures that may inform future calculations at scale, the time evolution of one and two plaquettes are implemented on one of IBM’s superconducting quantum devices, and early benchmark quantities are identified. The potential advantages of qudit environments, with either constrained two-dimensional hexagonal or one dimensional nearest-neighbor internal state connectivity, are discussed for future large-scale calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

The integrated miniaturized electrostatic analyzer: A space plasma environment sensor

The integrated Miniaturized Electrostatic Analyzer (iMESA) was a satellite-based ionospheric sensor that operated on NASA’s Space Test Program Satellite (STPSat-3) from December 2013 to July 2019. The instrument’s scientific objective was to (1) measure the plasma density in low Earth orbit, (2) measure the plasma temperature in low Earth orbit, and (3) quantify the spacecraft potential with respect to the ambient plasma potential in the ionosphere. iMESA sampled the ionosphere every 10 s by measuring the ion current density through the ESA as a result of the motion of the spacecraft through the plasma. Current density spectra were transmitted to the ground where they were post-processed into ion density spectra and then analyzed numerically to determine the ion density, ion temperature, and spacecraft potential. This article discusses the instrument design and simulation, the determination of a geometric factor, and data processing procedures and evaluates the final data product with regard to the mission success criteria. Here, the ion density and ion temperature captured by the iMESA instrument are on the same order and range as the values predicted in the literature. The spacecraft potential was also quantified. The conclusion after the evaluation of the instrument’s data product is that the scientific mission is successful on all three points.

47 OTHER INSTRUMENTATION↗