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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Understanding neutron production in the deuterium dense plasma focus

The deuterium Dense Plasma Focus (DPF) can produce copious amounts of MeV neutrons and can be used as an efficient neutron source. However, the mechanism by which neutrons are produced within the DPF is poorly understood and this limits our ability to optimize the device. In this paper we present results from a computational study aimed at understanding how neutron production occurs in DPFs with a current between 70 kA and 500 kA and which parameters can affect it. A combination of MHD and kinetic tools are used to model the different stages of the DPF implosion. It is shown that the anode shape can significantly affect the structure of the imploding plasma and that instabilities in the implosion lead to the generation of large electric fields at stagnation. These electric fields can accelerate deuterium ions within the stagnating plasma to large (>100 keV) energies leading to reactions with ions in the cold dense plasma. It is shown that the electromagnetic fields present can significantly affect the trajectories of the accelerated ions and the resulting neutron production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Observation of spatter-induced stochastic lack-of-fusion in laser powder bed fusion using in situ process monitoring

Material produced via additive manufacturing (AM) continues to exhibit variable mechanical properties despite apparent optimization of processing parameters, inhibiting qualification efforts and limiting use in critical applications. Stochastic lack-of-fusion flaws may help explain this variability, but the origin of these seemingly random defects has to this point remained unclear. In this work, we show that spatter particles, material ejected from the laser melt pool, are directly responsible for generating stochastic lack-of-fusion in laser-based powder bed fusion components through the application of spatial statistics. Herein a statistically significant, causal relationship between spatter particles and stochastic lack-of-fusion is established, and the spatial and morphological relationships between spatter and internal flaws are investigated. The occurrence of spatter-induced lack-of-fusion in relation to the inert gas flow and laser trajectory direction is also investigated, and recommendations for mitigating the occurrence of spatter are evaluated.

36 MATERIALS SCIENCE↗
DOE OSTI2018

How Advances in Imaging Will Affect Precision Radiation Oncology

Radiation oncology is 1 of the most structured disciplines in medicine. It is of a highly technical nature with reliance on robotic systems to deliver intervention, engagement of diverse expertise, and early adoption of digital approaches to optimize and execute the application of this highly effective cancer treatment. As a localized intervention, the dependence on sensitive, specific, and accurate imaging to define the extent of disease, its heterogeneity, and adjacency to normal tissues directly affects the therapeutic ratio. Image-based in vivo temporal monitoring of the response to treatment enables adaptation and further affects the therapeutic ratio. Thus, more precise intervention will enable fractionation schedules that better interoperate with advances such as immunotherapy. In the data set–rich era that promises precision and personalized medicine, the radiation oncology field will integrate these new data into highly protocoled pathways of care that begin with multimodality prediction and enable patient-specific adaptation of therapy based on quantitative measures of the individual's dose–volume temporal trajectory and midtherapy predictions of response. In addition to advancements in computed tomography imaging, emerging technologies, such as ultra-high-field magnetic resonance and molecular imaging will bring new information to the design of treatments. Next-generation image guided radiation therapy systems will inject high specificity and sensitivity data and stimulate adaptive replanning. In addition, a myriad of pre- and peritherapeutic markers derived from advances in molecular pathology (eg, tumor genomics), automated and comprehensive imaging analytics (eg, radiomics, tumor microenvironment), and many other emerging biomarkers (eg, circulating tumor cell assays) will need to be integrated to maximize the benefit of radiation therapy for an individual patient. We present a perspective on the promise and challenges of fully exploiting imaging data in the pursuit of personalized radiation therapy, drawing from the presentations and broader discussions at the 2016 American Society of Therapeutic Radiation Oncology–National Cancer Institute workshop on Precision Medicine in Radiation Oncology (Bethesda, MD).

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Scalable Parallel Methods for Analyzing Metagenomics Data at Extreme Scale

The field of bioinformatics and computational biology is currently experiencing a data revolution. The exciting prospect of making fundamental biological discoveries is fueling the rapid development and deployment of numerous cost-effective, high-throughput next-generation sequencing technologies. The result is that the DNA and protein sequence repositories are being bombarded with new sequence information. Databases are continuing to report a Moore’s law-like growth trajectory in their database sizes, roughly doubling every 18 months. In what seems to be a paradigm-shift, individual projects are now capable of generating billions of raw sequence data that need to be analyzed in the presence of already annotated sequence information. While it is clear that data-driven methods, such as sequencing homology detection, are becoming the mainstay in the field of computational life sciences, the algorithmic advancements essential for implementing complex data analytics at scale have mostly lagged behind. Sequence homology detection is central to a number of bioinformatics applications including genome sequencing and protein family characterization. Given millions of sequences, the goal is to identify all pairs of sequences that are highly similar (or “homologous”) on the basis of alignment criteria. While there are optimal alignment algorithms to compute pairwise homology, their deployment for large-scale is currently not feasible; instead, heuristic methods are used at the expense of quality. In this dissertation, we present the design and evaluation of a parallel implementation for conducting optimal homology detection on distributed memory supercomputers. Our approach uses a combination of techniques from asynchronous load balancing (viz. work stealing, dynamic task counters), data replication, and exact-matching filters to achieve homology detection at scale. Results for a collection of 2.56M sequences show parallel efficiencies of ~75-100% on up to 8K cores, representing a time-to-solution of 33 seconds. We extend this work with a detailed analysis of single-node sequence alignment performance using the latest CPU vector instruction set extensions. Preliminary results reveal that current sequence alignment algorithms are unable to fully utilize widening vector registers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

A Unified Beam-Dynamics and Hardware Design Framework for Hybrid Nonlinear-Kicker Injection in NSLS-II

Nonlinear kickers (NLKs) enable off-axis injection in ultralow-emittance storage rings by providing a strong kick to the injected beam while remaining nearly transparent to the stored beam. In hybrid schemes, a conventional four-kicker bump defines the injected trajectory, and the NLK reduces the first-turn action under constrained beam offset and optics conditions. Effective operation additionally requires stable and reproducible first-turn injection trajectories. We develop a compact action–angle framework that expresses NLK dynamics in terms of Courant–Snyder invariants and yields an analytical bound on achievable action reduction. This formulation provides direct design rules for NLK placement, phase advance, injected-beam offset, and kicker field profile. Within this framework, we identify the 8-wire NLK as a practical baseline and extend its design by relaxing the square-geometry constraint, enabling inward shifting of the off-axis field peak while preserving on-axis field and gradient cancellation. Application to the NSLS-II lattice shows how aperture, pulsed-power, and mechanical constraints combine to determine a coupled design solution. Multi-turn tracking confirms that candidate NLK locations maintain sufficient stay-clear (aperture-clearance) margin, while the optimized wire geometry reduces the required current and Lorentz force load. The results establish a unified approach for NLK-assisted injection design and provide a practical pathway for upgrades in diffraction-limited storage rings.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Fundamental and practical limits of planar tracking solar concentrators

Planar microtracking provides an alternate paradigm for solar concentration that offers the possibility of realizing high-efficiency embedded concentrating photovoltaic systems in the form factor of standard photovoltaic panels. Here, we investigate the thermodynamic limit of planar tracking optical concentrators and establish that they can, in principal, achieve the sine limit of their orientationally-tracked counterparts provided that the receiver translates a minimum distance set by the field of view half-angle. We develop a phase space methodology to optimize practical planar tracking concentrators and apply it to the design of a two surface, catadioptric system that operates with > 90% optical efficiency over a 140° field of view at geometric gains exceeding 1000×. These results provide a reference point for subsequent developments in the field and indicate that planar microtracking can achieve the high optical concentration ratio required in commercial concentrating photovoltaic systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Development and Implementation of an Automatic Continuous Online Monitoring and Control Platform for Polymerization Reactions to Sharply Boost Energy and Resource Efficiency in Polymer Manufacturing

The project goal was to create an energy saving paradigm shift in how polymers are manufactured in the 21st century. It used Automatic Continuous Online Monitoring of Polymerization reactions (ACOMP) integrated for the first time with automatic active control to create the innovative ‘ACOMP/Control Interface’, or ‘ACOMP/CI’. ACOMP/CI will begin the transformation from old, inefficient processes into highly evolved, energy and resource efficient ones. The ACOMP platform is broadly applicable to many types of reactions and processes throughout the vast polymer industry. The industry provides materials for sectors such as automotive, aerospace, oil recovery, agriculture, paints, resins, adhesives, pharmaceuticals and therapeutic proteins, optics, electronics, lightweight building materials, and many more. The U.S. chemical industry is one of the last major sectors in which the U.S. has top global stature. It consumes 24% of all U.S. manufacturing energy, produces over $800B of product annually, supports 25% of the U.S. GDP and employs over 6 million people. It is also a major source of GHG emissions. Polymers make up approximately 30% of this sector. It is estimated that annually 60 TBtu of energy could be saved and 3 million tons less of GHG emissions produced by optimizing production in the polyolefin manufacturing sector alone. The project scope included first time design and prototyping of an ACOMP/CI, creation of active reaction controllers, and demonstration of control capabilities on ideal, low concentration polymerization reactions. All these elements of the scope were met, including advances and findings not originally anticipated. Extensions to more complex reactions, beyond the reactor capabilities of the current project ACOMP/CI, such as polyolefins and other high pressure/high temperature reactions, are being proposed in Fall 2017 to CESMII, a DoE based NNMI. The initial proposal was for a three year funded project, but this was reduced to a two year project and budget due to funding constraints. Hence, some of the original plans, such as adaptation of the ACOMP/CI to more relevant industrial processes, such as emulsion and dispersion technologies, could not be carried out. A third year of funding was requested at the end of the project, but DoE did not have resources to grant this. The sub-contractor Fluence Analytics (previously Advanced Polymer Monitoring Technologies, Inc) designed, prototyped, and commissioned a working ACOMP/CI by June 2015. The reaction characteristics to be automatically controlled were i) conversion kinetics, ii) molecular weight, iii) copolymer composition, and iv) simultaneous molecular weight and composition. A two pronged control strategy was used. The Tulane/Fluence group took a basic principles approach that did not rely on kinetic models. The LSU group took a more complex, non-linear model-oriented approach involving complete kinetic descriptions of the reaction system Each of these approaches proved successful in their own way. By April 2016 fully automatic control of conversion and weight average molecular weight, Mw, trajectories was achieved using the Tulane/Fluence (TF) basic principles controller. Similar results were obtained by the LSU non-linear model controller by August 2016. The demonstration system was aqueous free radical polymerization of acrylamide, Am. The control variables were temperature and semi-batch feed to the reactor of Am monomer and initiator. A demonstration of active manual conversion control in an industrial process using high solids in inverse emulsion polymerization of Am was achieved. During Summer 2016 the TF controller was used in conjunction with a chain transfer agent, another control variable, to automatically produce multi-modal molecular weight distributions, MWD, in a single reactor. Industrially, multi-modal MWD are produced by mixing products made in separate reactors, requiring significant extra time, energy, and reactor resources. Recognizing the industrial potential a patent on automatic production of multi-modal polymers was filed, and DoE acknowledged. In Fall 2016 the TF team developed a basic principles controller for copolymer composition and demonstrated it on aqueous free radical copolymerization of comonomers Am and styrene sulfonate, SS. TF then fused the Mw and composition controllers to achieve simultaneous control of both Mw and copolymer composition trajectories. Numerous simultaneous trajectories were demonstrated, including a trimodal composition distribution with constant Mw. Meanwhile, the LSU group developed a Kalman filter to improve the results of their automatic Mw and conversion controller and successful tests were made. During the project the TF team developed a means of computing full MWD during polymer synthesis without need for any chromatographic separation, based on model distributions. This means the polymer product is ‘born characterized’ and this can eliminate post-manufacture analytical laboratory quality control. TF filed a joint patent application on this new approach to chromatography-free determination of MWD with acknowledgment to DoE. The Tulane group obtained a 60MHz NMR during the project and recently completed the first work on separating three comonomers, Am, SS, and Na-acrylate, with a first demonstration of terpolymer composition control with the TF basic principles controller. Widespread dissemination of ACOMP/CI in the polymer manufacturing sector will bolster DoE goals of energy efficiency and reduced GHG emissions: The ability to monitor and actively control polymerization reactions will lead to more efficient use of energy and non-renewable resources, plant and labor time, increase the safety of manufacturing personnel, and will enhance product quality and lead to feasibility of manufacturing of polymers currently too complex for industrial scale production, while leading to less GHG emissions per kilo of product, and allowing for increased U.S. competitiveness in this enormous manufacturing sector. When ACOMP/CI is expanded to the polyolefin industry it is estimated that 60 TeraBTU/year of energy can be saved. Much of this saving is anticipated to come from optimized control of grade changeovers in steady state reactors and maintenance of steady states. Conclusions: ACOMP’s ability to provide continuous realtime data streams of measured polymer and reaction characteristics made it possible, for the first time, to directly and automatically control free radical polymerization reactions. An industrial client of Fluence Analytics has requisitioned the first ACOMP/CI which uses the TF basic principles controller. This sets the stage for FA to add control features to the ACOMP systems it has begun to install on the industrial scale beginning in 2014. Recommendations: This successful project was mainly limited to ideal polymerizations not of an industrial sort. The most energy intensive portion of polymer manufacturing is polyolefins. Adoption of ACOMP/CI to this enormous industrial sector faces the enormous challenges of high temperature, high pressure continuous sampling and high temperature sensor operation to obtain the continuous data needed for direct reaction control. The project team has a strategy for achieving this ambitious goal and will present it in Fall 2017 as a proposal to CESMII/DoE. It is recommended that this upcoming proposal be funded in order to make full use of the achievements of this just ended DoE project as the next step towards making polyolefin ACOMP/CI an energy saving reality. It is projected that ACOMP/CI can have its first polyolefin testbed demonstrations within two years of beginning the proposed project.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Actinium–DOTA coordination in water from hybrid ML/MM: Structure, free energies, and water-exchange pathways

Quantitative simulation of trivalent ƒ-block chelates in water remains challenging because bonded and non-bonded force-field models make different approximations for coordination structure, exchange dynamics, and ion–ligand interactions in highly charged systems. Here, we develop a hybrid machine-learning/molecular-mechanics (ML/MM) framework for Ac 3+ –DOTA in explicit solvent by training an E(3)-equivariant neural network potential (MACELES) on mechanically embedded QM/MM data for Ac aquo and Ac–DOTA species and coupling it to NAMD 2.14 with particle-mesh Ewald electrostatics. Nanosecond ML/MM trajectories remain numerically stable and preserve chelate integrity, yielding a compact DOTA inner shell with an inner-sphere water coordination number of CN Ac,O w ≈ 1.7 arising from a dynamic equilibrium between one- and two-water states (37.5% and 59.9% of frames; three waters 2.5%). A 5 ns potential of mean force shows two low-lying basins at CN Ac,O w ≈ 1 and CN Ac,O w ≈ 2. DFT end-state free energies are consistent with the ML/MM profile, and DFT minimum-energy paths provide a qualitative electronic-structure reference for the observed basin connectivity. State-resolved kinetics reveal picosecond water-exchange pathways that couple hydration changes to transient DOTA arm fluctuations, and training-set comparisons show that temperature-matched Ac–DOTA data optimize energy/force accuracy while more diverse solvated data improve charge prediction. Overall, the present hybrid ML/MM model provides a practical description of Ac 3+ –DOTA hydration thermodynamics and short-time exchange behavior in explicit water at MD-like cost.

Actinium↗
DOE OSTI2018

Optimized Electrostatic Linear Ion Trap for Charge Detection Mass Spectrometry

In charge detection mass spectrometry (CDMS), ions are passed through a detection tube and the m/z ratio and charge are determined for each ion. The uncertainty in the charge and m/z determinations can be dramatically reduced by embedding the detection tube in an electrostatic linear ion trap (ELIT) so that ions oscillate back and forth through the detection tube. The resulting time domain signal can be analyzed by fast Fourier transforms (FFTs). The ion’s m/z is proportional to the square of the oscillation frequency, and its charge is derived from the FFT magnitude. The ion oscillation frequency is dependent on the physical dimensions of the trap as well as the ion energy. A new ELIT has been designed for CDMS using the central particle method. In the new design, the kinetic energy dependence of the ion oscillation frequency is reduced by an order of magnitude. An order of magnitude reduction in energy dependence should have led to an order of magnitude reduction in the uncertainty of the m/z determination. In practice, a factor of four improvements was achieved. This discrepancy is probably mainly due to the trajectory dependence of the ion oscillation frequency. The new ELIT design uses a duty cycle of 50%. We show that a 50% duty cycle produces the lowest uncertainty in the charge determination. This is due to the absence of even-numbered harmonics in the FFT, which in turn leads to an increase in the magnitude of the peak at the fundamental frequency. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Optimization of binding affinities for ligands to their target protein is a primary objective in rational drug discovery. Herein, we report on a collaborative study that evaluates various compounds designed to bind to the SET and MYND domain-containing protein 3 (SMYD3). SMYD3 is a histone methyltransferase and plays an important role in transcriptional regulation in cell proliferation, cell cycle, and human carcinogenesis. Experimental measurements using the scintillation proximity assay show that the distributions of binding free energies from a large number of independent measurements exhibit non-normal properties. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling) protocols to predict the binding free energies and to provide a detailed chemical insight into the nature of ligand-protein binding. Our results show that the 1-trajectory ESMACS protocol works well for the set of ligands studied here. Although one unexplained outlier exists, we obtain excellent statistical ranking across the set of compounds from the ESMACS protocol and good agreement between calculations and experiments for the relative binding free energies from the TIES protocol. ESMACS and TIES are again found to be powerful protocols for the accurate comparison of the binding free energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Recovery Act: Strategies for Voltage Control and Transient Stability Assessment

As wind generation grows, its influence on power system performance will becoming increasingly noticeable. Wind generation differs from traditional forms of generation in numerous ways though, motivating the need to reconsider the usual approaches to power system assessment and performance enhancement. The project has investigated the impact of wind generation on transient stability and voltage control, identifying and addressing issues at three distinct levels of the power system: 1) at the device level, the physical characteristics of wind turbine generators (WTGs) are quite unlike those of synchronous machines, 2) at the wind-farm level, the provision of reactive support is achieved through coordination of numerous dissimilar devices, rather than straightforward generator control, and 3) from a systems perspective, the location of wind-farms on the sub-transmission network, coupled with the variability inherent in their power output, can cause complex voltage control issues. The project has sought to develop a thorough understanding of the dynamic behaviour of type-3 WTGs, and in particular the WECC generic model. The behaviour of such models is governed by interactions between the continuous dynamics of state variables and discrete events associated with limits. It was shown that these interactions can be quite complex, and may lead to switching deadlock that prevents continuation of the trajectory. Switching hysteresis was proposed for eliminating deadlock situations. Various type-3 WTG models include control blocks that duplicate integrators. It was shown that this leads to non-uniqueness in the conditions governing steady-state, and may result in pre- and post-disturbance equilibria not coinciding. It also gives rise to a zero eigenvalue in the linearized WTG model. In order to eliminate the anomalous behaviour revealed through this investigation, WECC has now released a new generic model for type-3 WTGs.

17 WIND ENERGY↗
DOE OSTI2021

Robust Molecular Predictive Methods for Novel Polymer Discovery and Applications

Polymeric materials are ubiquitous in modern society and they play an instrumental role in almost all industries, undoubtedly including the energy and environment sectors. Increased demand of energy and awareness to sustainability both necessitates the development of novel polymers with enhanced properties. Unfortunately, their structural and behavioral complexity render such discovery challenging and impeded. To address this problem, scientists are developing various computational modeling techniques and leveraging their power to depict the relationship between structural characteristics of polymers and their properties (such as rheological behaviors), and use such prediction to guide the design and syntheses of novel polymeric materials with enhanced performances. Unfortunately, predicting the relationships between polymer structure and composition with rheological properties via atomistic modeling is still a major challenge because of the extended time and length scales involved. Studying dynamic shear viscosity and linear viscoelasticity using molecular models requires capabilities that have been elusive, including representation of large molecular weight chains with an effective internal scale capable of describing entanglement, shear-rates that are in the s-1 scale with accurate quantitative stresses, and chemically-realistic combinations of both homogeneous and heterogeneous systems. Motivated by these unmet challenges, the overall technical objective of this DOE-STTR Phase II project is to develop robust molecular predictive methods for advanced polymer discovery and applications and especially for designing and demonstrating the “smart” polymer-based waterflooding enhanced oil recovery (EOR) process. In particular, we apply state-of-the-art molecular modeling methods developed by our academic partner, Materials Stimulation Center (MSC) at California Institute of Technology (Caltech), to facilitate and accelerate the experimental discovery processes. During the Phase I of this project, we had focused on development and demonstration of the molecular modeling methods to describe rheological properties of non-Newtonian polymer fluids, and to improve our fundamental understandings of shear-thickening mechanism and kinetics. In Phase II, we further apply the theoretical models to guide our experimental programs to improve our design of smart rheology modifier (SRM) polymers and their optimization for EOR. Specifically, we have three objectives in the Phase II study: (1) to further improve out computational modeling methods, coupling with the advanced machine learning algorithms; (2) to develop cost-effective and efficient SRM-flooding process suitable for EOR applications under typical reservoir conditions; and (3) to further explore the application of our molecular predictive models for innovative material discovery in other industrial applications. The recent development of our multiscale predictive framework allows the successful prediction of rheological properties from the chemical structure for polymers of experimentally relevant molecular weights, and provides an in-silico machine learning engine for screening novel compositions and structures with optimized non-Newtonian response, required for both shear-thinning and shear-thickening applications. Our framework provides: (1) procedures and tools for systematic coarsening from atomistic models and reverse mapping of coarse-grain models to atomistic, (2) unique ab initio methods to characterize the atomistic origin of colloidal and interfacial interactions and phenomena, (3) systematic structure and composition builders based on practical descriptors that drive rheological changes in polymer melts and diluted polymer mixtures, (4) a rheological properties engine capable of predicting viscosity in the zero-shear limit and under realistic dynamic conditions (for shear-rates commensurate with experiments) for large heterogeneous systems, (5) coarse-grain force fields with improved non-bond descriptions based on accurate quantum mechanics, (6) an in-silico screening machine learning engine that feeds from the systematic model builders to cover the descriptors search space, computes the rheological properties from converged trajectories spanning sub-milliseconds and ranks them for each structure/composition using an automated viscosity-vs-shear rate fitness function that can be tuned for shear-thickening, shear-thinning and other rheological responses.

02 PETROLEUM↗
DOE OSTI2021

Sensor enabled data-driven predictive analytics for modeling and control with high penetration of DERs in distribution systems

The electric power grid is undergoing a tremendous transformation due to the increasing penetration of renewable energy resources beginning with wind and more recently with the distributed energy resources (DERs) such as solar and battery storage. DERs have dramatically changed the role of the distribution systems in the overall power grid, and they are expected to contribute a significant portion of power generation in the future. If current trends for DERs continue, system operation and control will need to change dramatically for improved grid reliability and resiliency. As renewable resources increase in penetration, new and challenging operational, planning, and design problems are expected to emerge. Some of the key challenges that arise in the planning and operation of the future grid are: 1) Quantifying the impact of high DER penetration in distribution systems on bulk grid behavior over multiple time scales. 2) Identifying whether a particular DER configuration/settings have a large impact on the overall grid behavior. These challenges can be addressed in an offline manner using detailed T&D grid models and they can also be addressed in an online manner using sensor measurements. In particular, the advancement and planned growth in sensor technology in power grid over various voltage levels provide us with a unique opportunity to tackle these challenges from a data analytic perspective without needing detailed T&D grid models. A few questions that naturally arise when addressing the challenges from DERs using sensor data are: 1) How can we use limited sensor measurements to monitor & control voltage stability and small signal stability of the bulk system? 2) How can we ensure that the developed data analytic methods are robust to data availability and quality issues? 3) How can we compute the developed analytics in a scalable manner using streaming measurements? In this project, we addressed the aforementioned challenges arising from DERs and answered the questions raised above on how to effectively use the sensor measurements to enhance the reliability and performance of the electric grid. Thus, the overarching goal of this project is to develop effective reduced/representative system models from data that make the computational complexity sufficiently manageable so as to be useful to simulate, analyze, and even control complex non-linear power systems dynamics with large penetrations of DERs. In order to achieve the objective, the project team established a four-fold technical approach 1) Formulated a combined transmission-distribution co-simulation framework for data generation and validation, 2) Derived reduced/representative models of power systems based on data-driven methods for efficient computation and appropriate representation of system behavior, 3) Developed data driven characterization of power system behavior based on transfer operator theory, machine learning and optimization for model estimation, 4) Incorporated a scalable data management and processing architecture using distributed Kafka streaming applications that coordinate input data streams to the developed data analytics. The key accomplishments of the project are: 1) Development of a scalable multi-timescale T&D co-simulation framework (both for steady state and for dynamic co-simulation) using commercial solvers (PSSE and GridLAB-D). The steady-state T&D co-simulation interface is shared with our industry partner (PJM). 2) A structured reduced order dynamic model of distribution systems that can represent partial motor stalling along with a systematic procedure to derive the model parameters. 3) A PMU based online method to monitor, localize and mitigate fault-induced delayed voltage recovery using DER reactive support and load control in distribution systems. 4) Development of linear operator based robust methodologies for dynamic state estimation, uncertainty quantification, system identification and trajectory prediction for power system dynamics. 5) An adaptive damping control for utilizing wind energy resources to provide oscillation damping and system stability. 6) Implementation of Kafka-based framework for efficient processing of streaming data using Linux-based local virtual environment.

DER integration↗
DOE OSTI2017

Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems With Switching [Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems]

Sensitivity analysis is an important tool for describing power system dynamic behavior in response to parameter variations. It is a central component in preventive and corrective control applications. The existing approaches for sensitivity calculations, namely, finite-difference and forward sensitivity analysis, require a computational effort that increases linearly with the number of sensitivity parameters. In this paper, we investigate, implement, and test a discrete adjoint sensitivity approach whose computational effort is effectively independent of the number of sensitivity parameters. The proposed approach is highly efficient for calculating sensitivities of larger systems and is consistent, within machine precision, with the function whose sensitivity we are seeking. This is an essential feature for use in optimization applications. Moreover, our approach includes a consistent treatment of systems with switching, such as dc exciters, by deriving and implementing the adjoint jump conditions that arise from state-dependent and time-dependent switchings. The accuracy and the computational efficiency of the proposed approach are demonstrated in comparison with the forward sensitivity analysis approach. In conclusion, this paper focuses primarily on the power system dynamics, but the approach is general and can be applied to hybrid dynamical systems in a broader range of fields.

42 ENGINEERING↗
DOE OSTI2025

Uncertainty quantification of a physics-informed model based on sparse identification of a Thermal Energy Distribution System

Integrated energy systems (IES)s are crucial for enhancing the economy and efficiency of power generation sources (e.g., nuclear energy) necessary to unleash American energy dominance. These systems can be integrated with thermal energy storage (TES) and intermittent renewable energies to optimize overall energy use, peak-load regulation, and demand-side responses. However, the stabilization of energy generation, transport, and utilization introduces operational complexities that exceed the challenges of managing each sub-component individually. Currently, though IESs rely on human operators for efficiency and stability, reducing human error risk and enhancing performance through automation is highly desirable. Recent advances at Idaho National Laboratory have demonstrated successful control of the Thermal Energy Distributed System (TEDS). However, the automatic control system depends on a deterministic Sparse Identification of Nonlinear Dynamics with Control (SINDyC) model, which are trained based on simulation data from physics-based simulations. Because of uncertainties in physics-based simulation, SINDyC model results in large discrepancies against experimental data and cannot be reliably used in automatic control. In this paper, we present an innovative approach to address these discrepancies by quantifying uncertainties and developing a more robust model. We first generated trajectories by using first-principles physics codes to encapsulate the experiment. Next, we trained thousands of models by randomly sampling these trajectories. We then collapsed all those models into one probabilistic SINDyC by fitting a multivariate Gaussian distribution onto the resulting coefficient’s distribution. Despite its simplicity, our approach successfully produced 95% confidence intervals that captured the experimental trajectories. It even did so with a higher probability and better U-pooling score across six of the seven relevant quantities of interest (QoIs), as compared to other classical approaches. In conclusion, ongoing research is focusing on generating new experimental trajectories to validate this approach, and on employing Bayesian calibration to refine parametric uncertainties and guide future model development efforts.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Genomics and Transcriptomics Analyses of the Oil-Accumulating Basidiomycete Yeast Trichosporon oleaginosus : Insights into Substrate Utilization and Alternative Evolutionary Trajectories of Fungal Mating Systems

Microbial fermentation of agro-industrial waste holds great potential for reducing the environmental impact associated with the production of lipids for industrial purposes from plant biomass. However, the chemical complexity of many residues currently prevents efficient conversion into lipids, creating a high demand for strains with the ability to utilize all energy-rich components of agricultural residues. Here, we present results of genome and transcriptome analyses of Trichosporon oleaginosus. This oil-accumulating yeast is able to grow on a wide variety of substrates, including pentoses and N-acetylglucosamine, making it an interesting candidate for biotechnological applications. Transcriptomics shows specific changes in gene expression patterns under lipid-accumulating conditions. Furthermore, gene content and expression analyses indicate that T. oleaginosus is well-adapted for the utilization of chitin-rich biomass. We also focused on the T. oleaginosus mating type, because this species is a member of the Tremellomycetes, a group that has been intensively analyzed as a model for the evolution of sexual development, the best-studied member being Cryptococcus neoformans. The structure of the T. oleaginosus mating-type regions differs significantly from that of other Tremellomycetes and reveals a new evolutionary trajectory paradigm. Comparative analysis shows that recruitment of developmental genes to the ancestral tetrapolar mating-type loci occurred independently in the Trichosporon and Cryptococcus lineages, supporting the hypothesis of a trend toward larger mating-type regions in fungi. IMPORTANCE: Finite fossil fuel resources pose sustainability challenges to society and industry. Microbial oils are a sustainable feedstock for biofuel and chemical production that does not compete with food production. We describe genome and transcriptome analyses of the oleaginous yeast Trichosporon oleaginosus, which can accumulate up to 70% of its dry weight as lipids. In contrast to conventional yeasts, this organism not only shows an absence of diauxic effect while fermenting hexoses and pentoses but also effectively utilizes xylose and N-acetylglucosamine, which are building blocks of lignocellulose and chitin, respectively. Transcriptome analysis revealed metabolic networks that govern conversion of xylose or N-acetylglucosamine as well as lipid accumulation. These data form the basis for a targeted strain optimization strategy. Furthermore, analysis of the mating type of T. oleaginosus supports the hypothesis of a trend toward larger mating-type regions in fungi, similar to the evolution of sex chromosomes in animals and plants.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Predictive model using artificial neural network to design phase change material-based ocean thermal energy harvesting systems for powering uncrewed underwater vehicles

Uncrewed Underwater Vehicles (UUVs) are a major beneficiary of the phase change material (PCM)-based ocean thermal energy harvesting technology for their mission needs. However, this technology relies on different parameters and energy conversion steps that could be critical to the general energy generation efficiency. Sea trials showed that the design performed lower than their laboratory design specifications. This underperformance results from different factors, mainly the UUV’s trajectory, travel time, underwater ocean currents, temperature fluctuations, and biofouling on the heat exchanger due to long term underwater operations. Therefore, there exists a need to continuously monitor the ambient energy harvesting system and predict system performance, for mission planning purposes. Two major parameters influencing the energy harvesting system include the final pressure inside the hydraulic energy storage vessel or accumulator, and the electrical load value. Here, this work focuses on the hydraulic to electric energy conversion system. Therefore, a combination of numerical model and experimental testing is used to develop a predictive model using artificial neural network using MATLAB. After validation with experimental testing, 1000 data samples obtained from the numerical model are used to train the ANN. Compared to the experimental results, the developed ANN model can predict in less than a second the designed benchtop system’s total efficiency with less than 15 percent maximum error range. This predictive model development represents a cost-effective way for optimization and a computational energy efficient mode aboard UUVs for mission planning for deployed UUVs using PCM-based ocean thermal energy harvesting technology.

30 DIRECT ENERGY CONVERSION↗