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DOE OSTI2022

Symmetry-specific orientational order parameters for complex structures

A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries. Two classes of tensor order parameters are associated with polyhedral nematic and bond orientational order. For the latter, a variation of classical bond order parameters (BOPs) is introduced, which takes advantage of the symmetry of constituent particles and/or expected crystalline phases. These symmetrized BOPs can be averaged over an entire system or assigned locally to an individual bond. By combining that with the bond percolation procedure, one is able to identify coherent domains within a self-assembled structure. As a demonstration of the proposed framework, we apply it to a simulated hybrid system that combines isotropic and patchy particles with octahedral symmetry. In conclusion, not only does the methodology allow one to identify individual crystalline domains but also it detects coherent clusters of a peculiar compact amorphous structure that is not space-filling and lacks any long-range order.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Impact assessment of geomagnetic induced current neutral blocking devices with power electronics sources on distance relay for 230 kV transmission lines

Electrical grids increased the integration of power electronics sources onto transmission lines. In addition, recent reports show a significant rise in geomagnetic storms occurring in 2024. These geomagnetic storms can affect transmission lines by inducing electrical currents within them, potentially causing power outages due to overloaded power transformers. Geomagnetic induced current neutral blocking devices (GIC-NBDs) are capacitors on the ground of wye power transformers, to avoid damage caused by geomagnetic storms. The integration of distance relays and transmission lines with power electronics sources and GIC-NBDs needs to be studied to observe if GIC-NBDs and power electronics sources could adversely affect operation of the electrical grid. In this analysis, the effect of 2 MW power electronics sources and GIC-NBDs on distance relays is assessed for different 230 kV transmission line lengths in radial and nonradial power systems. The simulations measured the apparent impedances, with different electrical faults. Results for a typical 2,650 μF GIC-NBD application were presented on impedance plots, and the distance relay model operations were assessed. In conclusion, the tests for radial and nonradial power systems showed the behavior of the distance elements and source impedance ratios, assessing the effect of power electronics sources and GIC-NBDs on 230 kV transmission lines.

Distance relays↗

DOE OSTI2016

The Safe Guards Analysis Toolbox for Non-Proliferation Modeling

As nuclear technology becomes more widely available outside of nuclear weapon armed nations, the importance of preventing the illicit development of nuclear weapons has increased dramatically. A system of nuclear safeguards prevents proliferation; stopping the diversion of nuclear material from civilian facilities for the construction of nuclear weapons. These safeguards function through a combination of accountancy measurements that confirm the locations and amounts of nuclear material, and physical security at every nuclear facility. Safeguards Analysis (SGA) is a computational tool-kit developed using the MATLAB Simulink software suite that simulates a system of nuclear safeguards. The code allows users to examine current safeguards systems for weaknesses and to pinpoint the best locations for improvement. Developed as a modular framework, SGA does not directly model material flows, and relies on an outside code for this information. Instead, it represents a series of safeguards measurements that represent the values inspectors would see. Furthermore, SGA is designed to be modular in design, allowing the user to construct as complex or simple a model as needed: simulating an entire fuel-cycle comprising multiple facilities to a single measurement. SGA's use of outside codes for its material flow information makes it applicable to any model available to the user, as opposed to previous work that applied only to a single scenario. This paper discusses the initial development of SGA and the testing of these modules. The tests described in this paper demonstrate that the different pieces of SGA currently work as intended. Future work on the toolbox will develop and test SGA against a more realistic and complicated scenario using the various tools available in SGA. SGA currently has the pieces to perform analysis on safeguards systems, but needs to be tested on large, multi-MBA, systems to ensure the code is capable of handling such large models, to see the effect large models have on calculation speed, and if further work is needed to improve code efficiency. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Simulation & Analysis of the Hydronic Shell Retrofit System as a Solution for Deep Energy Retrofits and Electrification of Large Multifamily Housing Communities in Cold Climate

Among 32 million multi-family buildings in the United States, approximately 42% have poor or no insulation. Envelope retrofits of these buildings will provide thermal resiliency and enable a pathway to electrification of space heating systems as a result of improved thermal performance. Hydronic Shell (HS) is a technology which combines an insulated retrofit panel with a heating, ventilation and air-conditioning (HVAC) thus enabling both envelope retrofit and space heating electrification. In this study, we used whole building energy simulation to evaluate energy impact of multi-family building retrofit with hydronic shell system. The simulation was performed for four locations of New York, Syracuse, Chicago and Boston. The results from the simulation showed more than 66% cooling energy reduction and more than 88% heating energy reduction from Hydronic Shell retrofit compared to Baseline building in all four locations. This reduction in energy consumption resulted in up to 219 MT reduction in annual CO2 emission. The cost reduction per floor area achieved from HVAC energy consumption reduction using Hydronic Shell retrofit was 0.66 to 0.99 $\$$/ft 2 . The results also showed higher percentage of heating energy reduction comes from the envelope only retrofit and higher percentage of cooling energy reduction comes from the retrofit HVAC system for the four locations under study.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Prototyping and Testing a New Volumetric Curvature Tool for Modeling Reservoir Compartments and Leakage Pathways in the Arbuckle Saline Aquifer: Reducing Uncertainty in CO 2 Storage and Permanence

This DOE-funded project evaluates the utility of seismic volumetric curvature (VC) for predicting stratal and structural architecture diagnostic of paleokarst reservoirs. Of special interest are applications geared toward carbon capture, utilization, and storage (CCUS). VC has been championed for identifying faults (offset <¼ λ) that cannot be imaged by conventional 3-D seismic attributes such as coherence. The objective of this research was to evaluate VC-techniques for reducing uncertainties in reservoir compartmentalization studies and seal risk assessments especially for saline aquifers. A 2000-ft horizontal lateral was purposefully drilled across VC-imaged lineaments—interpreted to record a fractured and a fault-bounded doline—to physically confirm their presence. The 15-mi² study area is located in southeastern Bemis-Shutts Field, which is situated along the crest of the Central Kansas Uplift (CKU) in Ellis County, Kansas. The uppermost Arbuckle (200+ ft) has extensive paleokarst including collapsed paleocaverns and dolines related to exceedingly prolonged pre-Simpson (Sauk–Tippecanoe) and/or pre-Pennsylvanian subaerial exposure. A lateral borehole was successfully drilled across the full extent (~1100 ft) of a VC-inferred paleokarst doline. Triple combo (GR-neutron/density-resistivity), full-wave sonic, and borehole micro-imager logs were successfully run to TD on drill-pipe. Results from the formation evaluation reveal breccias (e.g., crackle, mosaic, chaotic), fractures, faults, vugs (1-6"), and unaffected host strata consistent with the pre-spud interpretation. Well-rounded pebbles were also observed on the image log. VC-inferred lineaments coincide with 20–80-ft wide intervals of high GR values (100+ API), matrix-rich breccias, and faults. To further demonstrate their utility, VC attributes are integrated into a geocellular modeling workflow: 1) to constrain the structural model; 2) to generate facies probability grids, and; 3) to collocate petrophysical models to separate-vug rock fabrics along solution-enlarged fault and fracture systems. Simulation-based studies demonstrate a potential alternative field development model for developing CO 2 storage sites that target carbonate reservoirs overprinted by paleokarst. Simulation results for this complex reservoir indicate that individual fault blocks could function as discrete containers for CO 2 storage thereby reducing the risk of plume migration outside the legally defined extent of the permitted storage site. Vertically extensive, anastomosing, solution-enlarged fault/fracture systems — infilled by clay-rich sediments — would operate as non-to-low permeability vertical "curtains" that restrict CO 2 movement beyond the confines of the CO 2 storage site. Such a location could be developed in a checker-board fashion with CO 2 injection operations occurring in one block and surveillance operations occurring in the adjacent block. Such naturally partitioned reservoirs may be ideal candidates for reducing risks associated with CO 2 plume breakthrough.

02 PETROLEUM↗

DOE OSTI2016

Simulated responses of terrestrial aridity to black carbon and sulfate aerosols

Aridity index (AI), defined as the ratio of precipitation to potential evapotranspiration (PET), is a measure of the dryness of terrestrial climate. Global climate models generally project future decreases of AI (drying) associated with global warming scenarios driven by increasing greenhouse gas and declining aerosols. Given their different effects in the climate system, scattering and absorbing aerosols may affect AI differently. In this work, we explore the terrestrial aridity responses to anthropogenic black carbon (BC) and sulfate (SO 4 ) aerosols with Community Earth System Model simulations. Positive BC radiative forcing decreases precipitation averaged over global land at a rate of 0.9%/°C of global mean surface temperature increase (moderate drying), while BC radiative forcing increases PET by 1.0%/°C (also drying). BC leads to a global decrease of 1.9%/°C in AI (drying). SO 4 forcing is negative and causes precipitation a decrease at a rate of 6.7%/°C cooling (strong drying). PET also decreases in response to SO 4 aerosol cooling by 6.3%/°C cooling (contributing to moistening). Thus, SO 4 cooling leads to a small decrease in AI (drying) by 0.4%/°C cooling. Despite the opposite effects on global mean temperature, BC and SO 4 both contribute to the twentieth century drying (AI decrease). Sensitivity test indicates that surface temperature and surface available energy changes dominate BC- and SO 4 -induced PET changes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Virtual machine-based simulation platform for mobile ad-hoc network-based cyber infrastructure

In modeling and simulating complex systems such as mobile ad-hoc networks (MANETs) in de-fense communications, it is a major challenge to reconcile multiple important considerations: the rapidity of unavoidable changes to the software (network layers and applications), the difficulty of modeling the critical, implementation-dependent behavioral effects, the need to sustain larger scale scenarios, and the desire for faster simulations. Here we present our approach in success-fully reconciling them using a virtual time-synchronized virtual machine(VM)-based parallel ex-ecution framework that accurately lifts both the devices as well as the network communications to a virtual time plane while retaining full fidelity. At the core of our framework is a scheduling engine that operates at the level of a hypervisor scheduler, offering a unique ability to execute multi-core guest nodes over multi-core host nodes in an accurate, virtual time-synchronized manner. In contrast to other related approaches that suffer from either speed or accuracy issues, our framework provides MANET node-wise scalability, high fidelity of software behaviors, and time-ordering accuracy. The design and development of this framework is presented, and an ac-tual implementation based on the widely used Xen hypervisor system is described. Benchmarks with synthetic and actual applications are used to identify the benefits of our approach. The time inaccuracy of traditional emulation methods is demonstrated, in comparison with the accurate execution of our framework verified by theoretically correct results expected from analytical models of the same scenarios. In the largest high fidelity tests, we are able to perform virtual time-synchronized simulation of 64-node VM-based full-stack, actual software behaviors of MANETs containing a mix of static and mobile (unmanned airborne vehicle) nodes, hosted on a 32-core host, with full fidelity of unmodified ad-hoc routing protocols, unmodified application executables, and user-controllable physical layer effects including inter-device wireless signal strength, reachability, and connectivity.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Modeling of Grid-Forming Inverters for Transient Stability Simulations of an all Inverter-based Distribution System

Existing models of grid-forming inverters are typically three-phase electromagnetic models and positive sequence electromechanical models. Both of them are not suitable for dynamic simulations of large scale three-phase unbalanced distribution systems. In order to investigate grid-forming inverters’ impact on the transient stability of large scale three-phase unbalanced distribution systems, a dynamic model of a grid-forming inverter is developed and implemented in an open-source GridLAB-D simulation environment. The advantage of this method is that it can be extended to full-size three-phase unbalanced distribution systems. Simulation results of an all grid-forming inverter-based modified version of IEEE 123-node distribution system verify the capability of grid-forming inverters to maintain the transient stability of a resilient distribution system.

Grid-forming, Inverter, Distribution System, Trans↗

DOE OSTI2024

Quantum Information for Fusion Energy Sciences (Final Technical Report)

The simulation of plasma dynamics is a critical area of Fusion Energy Sciences (FES) due to it’s usefulness in predicting, controlling, and confining plasmas in the context of potential fusion reactors. The simulation of plasmas is a computationally difficult problem in both classical and quantum physics, motivating investigation into the potential of quantum computers to simulate these systems. This project took several concrete steps towards this goal by developing tools for improving the control, characterization, and calibration of quantum gates on a superconducting quantum computer, developing error suppression and mitigation tools to reduce errors on the quantum computer, and utilizing these advancements to simulate reduced models of plasma dynamics on the quantum computer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Fabricated devices for performing bacterial-fungal interaction experiments across scales

Diverse and complex microbiomes are found in virtually every environment on Earth. Bacteria and fungi often co-dominate environmental microbiomes, and there is growing recognition that bacterial-fungal interactions (BFI) have significant impacts on the functioning of their associated microbiomes, environments, and hosts. Investigating BFI in vitro remains a challenge, particularly when attempting to examine interactions at multiple scales of system complexity. Fabricated devices can provide control over both biotic composition and abiotic factors within an experiment to enable the characterization of diverse BFI phenotypes such as modulation of growth rate, production of biomolecules, and alterations to physical movements. Engineered devices ranging from microfluidic chips to simulated rhizosphere systems have been and will continue to be invaluable to BFI research, and it is anticipated that such devices will continue to be developed for diverse applications in the field. This will allow researchers to address specific questions regarding the nature of BFI and how they impact larger microbiome and environmental processes such as biogeochemical cycles, plant productivity, and overall ecosystem resilience. Devices that are currently used for experimental investigations of bacteria, fungi, and BFI are discussed herein along with some of the associated challenges and several recommendations for future device design and applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Using ASCEM modeling and visualization to inform stakeholders of contaminant plume evolution and remediation efficacy at F-Basin Savannah river, SC - 15156

Communication with stakeholders, regulatory agencies, and the public is an essential part of implementing different remediation and monitoring activities, and developing site closure strategies at contaminated sites. Modeling of contaminant plume evolution plays a critical role in estimating the benefit, cost, and risk of particular options. At the same time, effective visualization of monitoring data and modeling results are particularly important for conveying the significance of the results and observations. In this paper, we present the results of the Advanced Simulation Capability for Environmental Management (ASCEM) project, including the discussion of the capabilities of newly developed ASCEM software package, along the its application to the F-Area Seepage Basins located in the U.S. Department of Energy Savannah River Site (SRS). ASCEM software includes state-of-the-art numerical methods for simulating complex flow and reactive transport, as well as various tool-sets such as a graphical user interface (GUI), visualization, data management, uncertainty quantification, and parameter estimation. Using this software, we have developed an advanced visualization of tritium plume migration coupled with a data management system, and simulated a three-dimensional model of flow and plume evolution on a high-performance computing platform. We evaluated the effect of engineered flow barriers on a nonreactive tritium plume, through advanced plume visualization and modeling of tritium plume migration. In addition, we developed a geochemical reaction network to describe complex geochemical processes at the site, and evaluated the impact of coupled hydrological and geochemical heterogeneity. These results are expected to support SRS's monitoring activities and operational decisions. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters: Preprint

Given that next-generation infrastructures will contain large numbers of grid-connected inverters and these interfaces will be satisfying a growing fraction of system load, it is imperative to analyze the impacts of power electronics on such systems. However, since each inverter model has a relatively large number of dynamic states, it would be impractical to execute complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the point of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loop for grid synchronization. We outline a structure-preserving reduced-order inverter model for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. That is, we show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as an individual inverter in the paralleled system. Numerical simulations validate the reduced-order models.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2016

Hydrodynamic effects on β-amyloid (16-22) peptide aggregation

Computer simulations based on simplified representations are routinely used to explore the early steps of amyloid aggregation. However, when protein models with implicit solvent are employed, these simulations miss the effect of solvent induced correlations on the aggregation kinetics and lifetimes of metastable states. In this work, we apply the multi-scale Lattice Boltzmann Molecular Dynamics technique (LBMD) to investigate the initial aggregation phases of the amyloid Aβ{sub 16−22} peptide. LBMD includes naturally hydrodynamic interactions (HIs) via a kinetic on-lattice representation of the fluid kinetics. The peptides are represented by the flexible OPEP coarse-grained force field. First, we have tuned the essential parameters that control the coupling between the molecular and fluid evolutions in order to reproduce the experimental diffusivity of elementary species. The method is then deployed to investigate the effect of HIs on the aggregation of 100 and 1000 Aβ{sub 16−22} peptides. We show that HIs clearly impact the aggregation process and the fluctuations of the oligomer sizes by favouring the fusion and exchange dynamics of oligomers between aggregates. HIs also guide the growth of the leading largest cluster. For the 100 Aβ{sub 16−22} peptide system, the simulation of ∼300 ns allowed us to observe the transition from ellipsoidal assemblies to an elongated and slightly twisted aggregate involving almost the totality of the peptides. For the 1000 Aβ{sub 16−22} peptides, a system of unprecedented size at quasi-atomistic resolution, we were able to explore a branched disordered fibril-like structure that has never been described by other computer simulations, but has been observed experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Validation of anisotropic electron fluid closure through in situ spacecraft observations of magnetic reconnection

A valid fluid model for electrons in collisionless space plasmas is desirable for understanding the structure and evolution of magnetic reconnection geometries. Additionally, such a fluid model would be useful for the simulation of systems too large to be tractable in a fully-kinetic model. Using MMS spacecraft observations, we provide direct confirmation of the Le 2009 equations of state for the electron pressure tensor during guide field reconnection and demonstrate how the closure can be applied in efficient numerical simulation, yielding new physical insight to the electron heating problem. Furthermore, we use the Le 2009 equations of state to predict a scaling of electron heating in the exhaust comparable to the available observational data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Understanding of the Elemental Diffusion Behavior in Concentrated Solid Solution Alloys

As one of the core effects on the high-temperature structural stability, the so-called “sluggish diffusion effect” in high-entropy alloy (HEA) has attracted much attention. Experimental investigations on the diffusion kinetics have been carried out in a few HEA systems, such as Al-Co-Cr-Fe-Ni and Co-Cr-Fe-Mn-Ni. However, the mechanisms behind this effect remain unclear. To better understand the diffusion kinetics of the HEAs, a combined computational/experimental approach is employed in the current study. In the present work, a self-consistent atomic mobility database is developed for the face-centered cubic (fcc) phase of the Co-Cr-Fe-Mn-Ni quinary system. The simulated diffusion coefficients and concentration profiles using this database can well describe the experimental data both from this work and the literatures. The validated mobility database is then used to calculate the tracer diffusion coefficients of Ni in the subsystems of the Co-Cr-Fe-Mn-Ni system with equiatomic ratios. The comparisons of these calculated diffusion coefficients reveal that the diffusion of Ni is not inevitably more sluggish with increasing number of components in the subsystem even with homologous temperature. Taking advantage of computational thermodynamics, the diffusivities of alloying elements with composition and/or temperature are also calculated. Furthermore, these calculations provide us an overall picture of the diffusion kinetics within the Co-Cr-Fe-Mn-Ni system.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Certification and prediction of post-disturbance states in dynamic security assessment

Dynamic security assessment usually involves the simulation of system dynamics under large disturbances. The instant large disturbance occurs, the post-disturbance state of the system could deviate significantly from the pre-disturbance one. It is desirable and necessary to develop an efficient method to certify the existence of state and predict the approximate post-disturbance state because: (1) faster warning can be made in online assessment; and (2) the dynamic simulator can be given better initial values to calculate precise solutions, which prevents convergence failure brought on by poor initial values. We propose a novel approach for efficiently certifying and predicting the post-disturbance states in dynamic security assessment. Based on the fixed-point power flow mapping approach applied to salient pole generator models, the criterion for determining the existence and uniqueness of the post-disturbance solution is derived, and the bounds of post-disturbance solution can be rigorously characterized.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Reactive particle-tracking solutions to a benchmark problem on heavy metal cycling in lake sediments

Geochemical systems are known to exhibit highly variable spatiotemporal behavior. This may be observed both in non-smooth concentration curves in space for a single sampling time and also in variability between samples taken from the same location at different times. However, most models that are designed to simulate these systems provide only single-solution smooth curves and fail to capture the noise and variability seen in the data. We apply a recently developed reactive particle-tracking method to a system that displays highly complex geochemical behavior. When the method is made to most closely resemble a corresponding Eulerian method, in its unperturbed form, we see near-exact match between solutions of the two models. More importantly, we consider two approaches for perturbing the model and find that the spatially-perturbed condition is able to capture a greater degree of the variability present in the data. This method of perturbation is a task to which particle methods are uniquely suited and Eulerian models are not well-suited. Additionally, because of the nature of the algorithm, noisy spatial gradients can be highly resolved by a large number of mobile particles, and this incurs negligible computational cost, as compared to expensive chemistry calculations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters

Next-generation power networks will contain large numbers of grid-connected inverters satisfying a significant fraction of system load. Since each inverter model has a relatively large number of dynamic states, it is impractical to analyze complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the point of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loop for grid synchronization. We outline a structure-preserving reduced-order inverter model with lumped parameters for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. We show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as any individual inverter in the system. Numerical simulations validate the reduced-order model.

24 POWER TRANSMISSION AND DISTRIBUTION↗