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DOE OSTI2021

A Secure Learning Control Strategy via Dynamic Camouflaging for Unknown Dynamical Systems under Attacks

This paper presents a secure reinforcement learning (RL) based control method for unknown linear time-invariant cyber-physical systems (CPSs) that are subjected to compositional attacks such as eavesdropping and covert attack. We consider the attack scenario where the attacker learns about the dynamic model during the exploration phase of the learning conducted by the designer to learn a linear quadratic regulator (LQR), and thereafter, use such information to conduct a covert attack on the dynamic system, which we refer to as doubly learning-based control and attack (DLCA) framework. We propose a dynamic camouflaging based attack-resilient reinforcement learning (ARRL) algorithm which can learn the desired optimal controller for the dynamic system, and at the same time, can inject sufficient misinformation in the estimation of system dynamics by the attacker. The algorithm is accompanied by theoretical guarantees and extensive numerical experiments on a consensus multi-agent system and on a benchmark power grid model.

Mukherjee, Sayak↗

DOE OSTI2020

A dynamic charge-charge interaction modulates PP2A:B56 substrate recruitment

The recruitment of substrates by the ser/thr protein phosphatase 2A (PP2A) is poorly understood, limiting our understanding of PP2A-regulated signaling. Recently, the first PP2A:B56 consensus binding motif, LxxIxE, was identified. However, most validated LxxIxE motifs bind PP2A:B56 with micromolar affinities, suggesting that additional motifs exist to enhance PP2A:B56 binding. Here, we report the requirement of a positively charged motif in a subset of PP2A:B56 interactors, including KIF4A, to facilitate B56 binding via dynamic, electrostatic interactions. Using molecular and cellular experiments, we show that a conserved, negatively charged groove on B56 mediates dynamic binding. We also discovered that this positively charged motif, in addition to facilitating KIF4A dephosphorylation, is essential for condensin I binding, a function distinct and exclusive from PP2A-B56 binding. Together, these results reveal how dynamic, charge-charge interactions fine-tune the interactions mediated by specific motifs, providing a new framework for understanding how PP2A regulation drives cellular signaling.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2022

Development and Evaluation of Ensemble Consensus Precipitation Estimates over High Mountain Asia

Precipitation estimates are highly uncertain in complex regions such as High-Mountain Asia (HMA), where ground measurements are very difficult to obtain, and atmospheric dynamics poorly understood. Though gridded products derived from satellite-based observations and/or reanalysis can provide temporally and spatially distributed estimates of precipitation, there are significant inconsistencies in these products. As such, to date, there is little agreement in the community on the best and most accurate gridded precipitation product in HMA, which is likely area dependent because of HMA’s strong heterogeneities and complex orography. Targeting these gaps, this article presents the development of a consensus ensemble precipitation product using three gridded precipitation datasets (the Integrated Multi-satellitE Retrieals for Global Precipitation Measurement IMERG, the Climate Hazards group Infrared Precipitation with Stations CHIRPS, and the ECMWF Reanalysis ERA5) with a localized probability matched mean (LPM) approach. We evaluate the performance of the LPM estimate along with a simple ensemble mean (EM) estimate to overcome the differences and disparities of the three selected constituent products on long-term averages and trends in HMA. Our analysis demonstrates that LPM reduces the high biases embedded in the ensemble members and provides more realistic spatial patterns compared to EM. LPM is also a good alternative for merging data products with different spatio-temporal resolutions. By filtering disparities among the individual ensemble members, LPM overcomes the problem of a certain product performing well only in a particular area and provides a consensus estimate with plausible temporal trends.

Fadji Z Maina↗

DOE OSTI2023

Collaboration and Negotiation

Collaboration and Negotiation is a critical high-level function of an Autonomous Intelligent Cyber-Defense Agent (AICA) that enables communication among agents, central cyber C2, and human operators. Maintaining the Confidentiality, Integrity, and Availability (CIA) triad while achieving mission goals requires stealthy AICA agents to exercise: 1) minimal communication as needed for avoiding detection, 2) verification of information received with possibly limited resources, and 3) active learning during operations to address dynamic conditions. Moreover, negotiations to jointly identify and execute a Course of Action (COA) solution will require building consensus under distributed and/or decentralized multiagent settings with information uncertainties. This chapter presents algorithmic approaches for enabling the collaboration and negotiation function. Strengths and limitations of potential techniques are identified, and a representative example is illustrated. Recommendations for future development are also discussed.

Chatterjee, Samrat↗

DOE OSTI2021

Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

The split of the 1??! peak observed in the X-ray emission (XE) spectrum of liquid water has been the focus of intense research over the last two decades. Although several hypotheses have been proposed to explain the origin of the 1??! splitting, a general consensus has not yet been reached. In this study, we introduce a novel theoretical/computational approach which, combining pathintegral molecular dynamics (PIMD) simulations carried out with the MB-pol potential energy function and time-dependent density functional theory (TD-DFT) calculations, correctly predicts the split of the 1??! peak in liquid water and not in crystalline ice. A systematic analysis in terms of the underlying local structure of liquid water at ambient conditions indicates that several different hydrogen-bonding motifs contribute to the overall XE lineshape in the energy range corresponding to emissions from the 1??! orbitals, which suggests that it is not possible to unambiguously attribute the split of the 1??! peak to only two specific structural arrangements of the underlying hydrogen-bonding network.

Cruzeiro, Vinicius↗

NASA NTRS1994

Proton and electron mean free paths: The Palmer consensus revisited

We present experimental and theoretical evidence suggesting that the mean free path of cosmic-ray electrons and protons may be fundamentally different at low to intermediate (less than 50 MV) rigidities. The experimental evidence is from Helios observations of solar energetic particles, which show that the mean free path of 1.4 MV electrons is often similar to that of 187 MV protons, even though proton mean free paths continue to decrease comparatively rapidly with decreasing rigidty down to the lowest channels (about 100 MV) observed. The theoretical evidence is from computations of particle scattering in dynamical magnetic turbulence, which predict that electrons will have a larger mean free path than protons of the same rigidity. In the light of these new results, 'consensus' ideas about cosmic-ray mean free paths may require drastic revision.

Bieber, John W.↗

DOE OSTI2023

Role of Surface Features on the Initial Dissolution of CH 3 NH 3 PbI 3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study

In this study, the degradation of CH 3 NH 3 PbI 3 (MAPbI 3 ) hybrid organic inorganic perovskite (HOIP) by water has been the major issue hampering its use in commercial perovskites solar cells (PSCs) as MAPbI 3 HOIP have been known to easily degrade in the presence of water molecules. However, even though there have been numerous studies investigating this phenomenon, there is still no consensus on the mechanisms of initial stages of dissolution. Here, we attempt to consolidate differing mechanistic interpretations previously reported in the literature through the use of the first-principles constrained ab-initio molecular dynamics (AIMD) to study the mechanisms, kinetics, and thermodynamics that accompany the degradation of MAPbI 3 HOIP in liquid water. We consider not only the dissolution of the species found on the pristine MAPbI 3 HOIP surfaces, but also the dissolution from defect sites to imitate the successive degradation steps, and propose a sequence of events in the initial phase of MAPbI 3 HOIP dissolution. By comparing the dissolution free energy barrier between surface species of different surficial types, we find that the dominant dissolution mechanisms of surface species varies widely based on the specific surface features adjacent to the dissolving ion. The high sensitivity of dissolution mechanism to surface features has contributed to the many dissolution mechanisms proposed in the literature. In contrast, the dissolution free energy barriers are mainly determined by the dissolving species rather than the type of surfaces, and the type of surfaces the ions are dissolving from are inconsequential toward the dissolution free energy barrier. However, the presence of surface defects such as vacancy sites are found to significantly lower the dissolution free energy barriers. Based on the estimated dissolution free energy barriers from different types of surfaces that we investigated in this study, we proposed that the dissolution of MAPbI 3 HOIP in liquid water originates from surface defect sites that propagate laterally along the surface layer of the MAPbI 3 HOIP crystal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Agent-Based Coordination Scheme for PV Integration (ABC4PV)

Renewables and especially photovoltaics (PV) have benefitted significantly from a host of incentives and policies targeted toward enhanced integration and adoption of specific energy technologies. However, with the push to move forward into a subsidy-free market framework, behind-the-meter residential PV applications have generally struggled to retain their value (unlike utility scale and commercial projects) [1]. This project focused on developing control-theoretic solutions aimed at improving the integration and interaction of behind-the-meter residential PV with other distribution system assets (controllable and non-controllable) to enhance the integrated value of residential PV. To this end, a suite of decentralized control methodologies have been developed to enable effective coordination and control of behind-the-meter residential load customers’ PV, battery storage systems (BSS), controllable loads and other similar assets within a distribution feeder. This interaction aims at procuring energy savings and, thus, energy bill savings. The main source of savings is drawn from reducing the effect of demand charge pricing and is realized at the feeder level, assuming community level interaction and management among the aforementioned assets. Optimal control of the assets is implemented with a distributed optimization methodology, leveraging consensus-based algorithms. The results gathered from the optimal control simulations demonstrates that the savings can be duly achieved and the algorithm decision times (to dynamically control asset set points, for example) are fast. As for the overall efficiency of PV+BSS systems, to procure energy savings from curtailment of the demand charge pricing effects, the optimal control is set up so as to minimize the variance of the load for all customers, throughout a feeder and throughout time in a rolling horizon scheduling with model predictive control. The control takes into account inter-temporal electrochemical storage (battery) degradation costs: specifically, we have developed a long-term lifetime model for the BSS that weighs in the effect of the degradation factor in the dispatch formulations, thus, a considerable operating cost that affects energy decision making. The levelized cost of energy (LCOE – redefined for the purpose of quantifying asset integration effectiveness through the customers’ energy cost) is shown to be below the threshold set for the combined PV+BSS topology of $ 0.14/kWh for multiple cases of PV penetration all the way up to 50%, provided that a policy of shared ownership of and savings is in place. Further, the LCOE calculated for the case before the deployment PV+BSS systems is also achievable, i.e. the deployment of PV+BSS, if planned and scheduled optimally. will have no effect on customers’ energy costs. From the control methodology viewpoint, the developed consensus-based algorithms are shown to converge for a wide range of problem cases (spanning normal operating scenarios and contingencies), guaranteeing dispatch solutions under forecasting errors, communication break-downs and cyber-security attacks. The proposed control solutions are scalable and real-time implementable, with dispatch computations and device set-point updates converging in less than 2s in most practical instances of the above events.

14 SOLAR ENERGY↗

DOE OSTI2023

Investigation of the Use of Dynamic Probabilistic Risk Assessment Methodologies for Identifying Digital I&C System Common Cause Failures

Digital Instrumentation and Control (I&C) systems have a key role in nuclear power plants in the upgrade of aging analog systems. Digital systems improve plant safety and reliability through features such as increased hardware reliability and stability and improved failure detection capability. There is no consensus on which of the current probabilistic risk assessment methods are most suitable for use in the reliability analysis of digital I&C systems. While the traditional event-tree/fault-tree (ET/FT) approach is still used for their reliability modeling, there are concerns regarding this approach in properly accounting for dynamic interactions among system components since potentially significant dependencies among failure events may not be identified and/or their likelihood may not be properly quantified. Dynamic methodologies are expected to provide a much more accurate representation of probabilistic evolution of the I&C systems in time due to their capability to more properly account for complex interactions than the static approach. The applicability of dynamic PRA methodologies for digital I&C system is investigated using the criteria presented in the NUREG/CR-6901, and the comparisons made in NUREG/CR-6901 are updated in light of the latest studies. The Dynamic Event Tree (DET) approach has been identified as one of the top dynamic methods when evaluated against the requirements for the reliability modeling of digital I&C systems. The DET method is a strong candidate for integration into existing PRA studies, as it bears many similarities to the traditional ET approach. In this study, the DET approach has been applied to the Plant Protection System of the APR1400 design, and the results are compared to results from its available traditional ET/FT analysis. Possible approaches to evaluate and quantify the effects of common cause failures on system safety using dynamic methods are also examined.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

The Dynamics of Debris Disk Creation in Neutron Star Mergers

Abstract The detection of GW170817/AT2017gfo inaugurated an era of multimessenger astrophysics, in which gravitational-wave and multiwavelength photon observations complement one another to provide unique insight into astrophysical systems. A broad theoretical consensus exists, in which the photon phenomenology of neutron star mergers largely rests upon the evolution of the small amount of matter left on bound orbits around the black hole or massive neutron star remaining after the merger. Because this accretion disk is far from inflow equilibrium, its subsequent evolution depends very strongly on its initial state, yet very little is known about how this state is determined. Using both snapshot and tracer particle data from a numerical relativity/MHD simulation of an equal-mass neutron star merger that collapses to a black hole, we show how gravitational forces arising in a nonaxisymmetric, dynamical spacetime supplement hydrodynamical effects in shaping the initial structure of the bound debris disk. The work done by hydrodynamical forces is ∼10 times greater than that due to time-dependent gravity. Although gravitational torques prior to remnant relaxation are an order of magnitude larger than hydrodynamical torques, their intrinsic sign symmetry leads to strong cancellation; as a result, hydrodynamical and gravitational torques have a comparable effect. We also show that the debris disk’s initial specific angular momentum distribution is sharply peaked at roughly the specific angular momentum of the merged neutron star’s outer layers, a fewr g c, and identify the regulating mechanism.

Astronomy & Astrophysics↗

DOE OSTI2025

Evidence for the existence and ecological relevance of fast-cycling mineral-associated organic matter

Longstanding theories and models classify mineral-associated organic matter as the large ( ~ 60%) but slow-cycling and persistent portion of soil organic matter. Strong physico-chemical interactions and diffusion limitations restrict the turnover of mineral-associated organic matter, allowing carbon and nitrogen bound therein to persist in soil for as long as centuries to millennia. However, mineral-associated organic matter is a chemically and functionally diverse pool with a substantial portion cycling at relatively fast (i.e., minutes to years) timescales. Despite a growing body of evidence for the heterogenous and multi-pool nature of mineral-associated organic matter, we lack consensus on how to conceptualize and directly quantify fast-cycling mineral-associated organic matter and its ecological significance. We demonstrate that the dynamic qualities of fast-cycling mineral-associated organic matter vary based on 1) the chemistry of the mineral particles and organic matter, 2) the complex set of interactions between organic matter and the mineral matrix, and 3) the presence and strength of destabilizing forces that lead to decomposition or loss of mineral-associated organic matter (i.e., plant-microbe interactions, agricultural intensification, and climate change). Finally, we discuss potential implications and research opportunities for how we measure, manage, and model the dynamic subfraction of this otherwise persistent pool of soil organic matter.

Biological and medical sciences↗

NASA NTRS1988

Knowledge-based zonal grid generation for computational fluid dynamics

Automation of flow field zoning in two dimensions is an important step towards reducing the difficulty of three-dimensional grid generation in computational fluid dynamics. Using a knowledge-based approach makes sense, but problems arise which are caused by aspects of zoning involving perception, lack of expert consensus, and design processes. These obstacles are overcome by means of a simple shape and configuration language, a tunable zoning archetype, and a method of assembling plans from selected, predefined subplans. A demonstration system for knowledge-based two-dimensional flow field zoning has been successfully implemented and tested on representative aerodynamic configurations. The results show that this approach can produce flow field zonings that are acceptable to experts with differing evaluation criteria.

Andrews, Alison E.↗

DOE OSTI2021

Stability Quantification for Consensus-Based Power Flow Control between Transmission and Distribution Power Systems

With increasing integration of distributed energy resources (DERs), distribution systems (DS) with DERs are expected to provide proactive grid services. The result is that power references, or known as dispatch signals, required for DS can become faster changing than in legacy power system. Consensus-based integral controls have been proposed for the purpose of coordinating power generations of DERs in DS to match the power references. These existing controls assume the integral control signal to be sufficiently slow or constant, and ignore the potential dynamics of the integral controller when tracking more varying power references. Therefore, in this paper we present an improvement for such controls by deriving the stability condition utilizing generalized Nyquist criterion. The stability condition is quantified by a set of integral gains that guarantee stability in closed-loop system without assuming a constant integral signal. A rule-of-thumb criterion is also derived to instruct the design of the consensus topology that can provide faster convergence rate for the closed-loop system. Here, the stability and convergence improvements developed in this paper are demonstrated and verified through numerical examples.

42 ENGINEERING↗

NASA NTRS1984

Solar Seismology from Space. a Conference at Snowmass, Colorado

The quality of the ground based observing environment suffers from several degrading factors: diurnal interruptions and thermal variations, atmospheric seeing and transparency fluctuations and adverse weather interruptions are among the chief difficulties. The limited fraction of the solar surface observable from only one vantage point is also a potential limitation to the quality of the data available without going to space. Primary conference goals were to discuss in depth the scientific return from current observations and analyses of solar oscillations, to discuss the instrumental and site requirements for realizing the full potential of the seismic analysis method, and to help bring new workers into the field by collecting and summarizing the key background theory. At the conclusion of the conference there was a clear consensus that ground based observation would not be able to provide data of the quality required to permit a substantial analysis of the solar convection zone dynamics or to permit a full deduction of the solar interior structure.

Ulrich, R. K.↗

DOE OSTI2021

The Milky Way, coming into focus: Precision astrometry probes its evolution and its dark matter

The growing trove of precision astrometric observations from the Gaia space telescope and other surveys is revealing the structure and dynamics of the Milky Way in ever more exquisite detail. We summarize the current status of our understanding of the structure and the characteristics of the Milky Way, and we review the emerging picture: the Milky Way is evolving through interactions with the massive satellite galaxies that stud its volume, with evidence pointing to a cataclysmic past. It is also woven with stellar streams, and observations of streams, satellites, and field stars offer new constraints on its dark matter, both on its spatial distribution and its fundamental nature. The recent years have brought much focus to the study of dwarf galaxies found within our Galaxy’s halo and their internal matter distributions. In this review, we focus on the predictions of the cold dark matter paradigm at small mass scales through precision astrometric measurements, and we summarize the modern consensus on the extent to which small-scale probes are consistent with this paradigm. We note the discovery prospects of these studies, and also how they intertwine with probes of the dynamics and evolution of the Milky Way in various and distinct ways.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Repetitive proteins that undergo large conformational changes evade structural prediction algorithms

Protein structure prediction algorithms, such as AlphaFold, have accelerated protein design and advanced the understanding of the relationship between amino acid sequence and protein structure. However, these algorithms are limited in their ability to predict the structures of conformationally dynamic, intrinsically disordered, and stimuli-responsive proteins. To evaluate sequence-to-structure predictions of such challenging proteins, we explored a class of conformationally dynamic, repeats-in-toxin (RTX) proteins. RTX proteins adopt intrinsically disordered conformations in the absence of calcium and undergo reversible folding into β-roll structures upon binding to calcium. RTX proteins are characterized by tandem repeats of the sequence GGXGXDXUX, in which X can be any amino acid and U is an aliphatic amino acid. We designed RTX sequence variants with global substitutions of nonconserved amino acids, tandem repeats of consensus sequences GGAGXDTLY, and tandem repeats of scrambled sequences GGAGXDTYL. AlphaFold2 and AlphaFold3 predicted that all of these RTX variants adopt β-roll structures, characteristic of wild-type RTX bound to calcium. However, modeling the predicted structures with molecular dynamics simulations and characterizing the protein variants with circular dichroism spectroscopy, small-angle x-ray scattering, and x-ray crystallography revealed that variants adopt diverse, sequence-dependent structures in the absence and presence of calcium. To better design proteins for applications in biotechnology and sustainability, it is critical to build predictive tools that consider intrinsically disordered protein states and validate these tools with multi-mode, multi-scale experimental data.

Chang, Marina P. [Stanford Univ., CA (United State↗

DOE OSTI2020

Microscopic force driving the photoinduced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe 2

Photoinduced phase transitions can have complex and intriguing behaviors more than material ground-state dynamics. Understanding the underlying mechanism can help us to design new ways to manipulate the materials. A variety of mechanisms has been proposed to explain the photoinduced phase transitions of IrTe 2 , but a consensus has yet to be reached. Here, we study the photo-induced phase transitions of IrTe 2 by performing the real-time time-dependent density functional theory (rt-TDDFT) simulations in combination with the occupation constrained DFT method. We reveal that the microscopic driving force for the photo-induced phase transitions arises from the tendency to lower the energy levels occupied by the excited carriers, through the increase or decrease of the associated atomic pair distances, depending on whether the newly occupied states are antibonding or bonding states, respectively. The geometric constraints between different bonds represented by the Poisson ratio can bring together different tendencies from different atomic pairs, thus forming a complex intriguing dynamic picture depending on the intensity of the excitation. Furthermore, we also find that phonons don't play a primary role, but can assist the phase transition. These findings imply that one can control the structural phase transitions by selectively exciting photocarriers into designated atomic states using appropriate photon sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRSDate not supplied

Wall Modeled Large Eddy Simulations for NASA’s Jet Noise Consensus Database of Single-Flow, Round, Convergent Jets

A campaign of wall-modeled large-eddy simulations (WMLES) using structured curvilinear overlapping grids has been performed with the Launch Ascent and Vehicle Aerodynamics(LAVA) computational fluid dynamics (CFD) software to predict jet noise for single-stream axisymmetric round jets. The simulations address the new Prediction Uncertainty Reduction(PUR) technical challenge within the context of NASA’s Commercial Supersonic Technology(CST) project. The goal of PUR is to quantify and reduce uncertainties from scale-resolving simulations to assess noise characteristics of next generation quiet supersonic commercial jets during takeoff and landing conditions where the noise from the exhaust jet dominates. The focus of this effort is to generate a simulation database for single-stream axisymmetric round nozzles at several conditions both for static (no ambient co-flow), which is the focus of this article, and in-flight (flight stream co-flow) conditions, which are beyond the current scope. Nine different flow conditions ranging in jet exit Mach number from 0.38 to 1.0 with nozzle temperature ratios (NTR) from 0.84 to 2.7 have been conducted. Details of the structured overset grids, numerical discretization and wall-model are provided. Near-field comparisons to PIV data show great agreement for both velocity and normal stresses, however a systematic TKE overshoot at the nozzle exit is seen in the lip line shear-layer. A permeable Ffowcs Williams Hawkings (FWH) surface, enclosing the jet, is used to predict far-field noise from the simulated flow-field. Comparison of CFD predictions to microphone array measurements demonstrate excellent agreement within the resolved frequency range. A systematic under-prediction of far-aft observer angles larger than 150 degrees has been observed across all simulations. We achieved a cost reduction of an order of magnitude for these WMLES compared to an earlier study of this configuration due to algorithmic and software improvements. The accuracy of the results and short turnaround time demonstrate that WMLES within the LAVA framework is a cost-effective approach for jet noise predictions that could soon be incorporated into the design cycle of jet noise reduction technologies.

CST↗