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Pre-commercial Demonstration of Direct Non-iterative State Estimator for Operational Use of Synchrophasor Management Systems

The objective of this project was to demonstrate functionality and performance of a Direct Non-iterative State Estimator (DNSE) integrated with NYPA’s Energy Management System (EMS) and with enhanced Real Time Dynamics Monitoring System (RTDMS) synchrophasor platform from Electric Power Group (EPG). DNSE is designed to overcome a major obstacle to operational use of Synchro-Phasor Management Systems (SPMS) by providing to synchrophasor management systems (SPMS) applications a consistent and a complete synchrophasor data foundation in the same way that a traditional EMS State Estimator (SE) provides to EMS applications. Specifically, DNSE is designed to use synchrophasor measurements collected by a central PDC, Supervisory Control and Data Acquisition (SCADA) measurements, and Energy Management System (EMS) network model, to obtain the complete state of the utility’s operating model at rates that are close to the synchrophasor data rates. In this way, the system is comprehensive in that it does not only cover the part of the network that is “visible” via synchrophasors, but also the part that is only “visible” through the SCADA measurements. Visualization needs associated with the use of DNSE results are fulfilled through suitably enhanced Real Time Dynamics Monitoring System (RTDMS), with the enhancements implemented by EPG. This project had the following goals in mind: To advance the deployment of commercial grade DNSE software application that relies on synchrophasor and SCADA data ; Apply DNSE at other utilities, to address a generic and fundamental need for “clean” operational data for synchrophasor applications; Provide means for “live” estimated data access by control system operators; Enhance potential for situational awareness through full system operational model coverage; Sub-second execution rate of the Direct Non-iterative State Estimator, eventually at a near-phasor data rate execution speed, i.e. < 0.1 sec. Anticipated benefits from this projects are: Enhanced reliability and improvements in the economic efficiency of bulk power system planning and operations; Providing “clean” data to other synchrophasor applications; Enhancement of situational awareness by providing the full operational model updated at near synchrophasor rate; A production-grade software tool that incorporate synchrophasor and SCADA data; Provides a basis for development of next generation monitoring and control applications, based on both SCADA and PMU data. Quanta Technology (QT) team worked in collaboration with Electric Power Group (EPG) whose team has enhanced its commercial Real Time Dynamics Monitoring System (RTDMS) to accommodate the requirements posed by DNSE application. EPG also provided its ePDC and Model-less Data Conditioning (PDVC) software for integration with DNSE+. QT developed the system requirements for DNSE; developed system architecture and defined interfaces between internal DNSE components. The core DNSE algorithm with all surrounding interfaces was named DNSE+. Since the DNSE development was done in a simulated system environment, QT used its PMU simulator that was enhanced during this project for development and factory acceptance testing (FAT). SCADA data in this stage was simulated by commercial PSS/e software. The output of DNSE are estimates of System states in C37.118-2 format, sent to RTDMS for further processing and display. As the number of these states is large, it was necessary to expand the C37.111-2 standard to accommodate large data sets. This enhancement was implemented in RTDMS. The demonstration of pre-production DNSE technology was done at NYPA using streaming field data from NYPA PMUs and from its RTUs through their SCADA system. NYPA provided ICCP interface as well as Common Information Model (CIM). The relevance of the DNSE+ application is that it provides state estimation of the power system based on hybrid set of data, consisting of both available PMU data and SCADA measurements. As this is a direct, non-iterative method of calculation of the system states, if does not suffer from convergence issues which is potential problem for conventional state estimators. Also, it can take any available PMU measurements, so it does not need to have a high percentage of PMU coverage needed in the case of Linear State Estimator. As the DNSE calculates synchrophasors of the system states (both phase and absolute value) as sub-second rate, this application can provide a basis for development of next generation of applications based both on SCADA and PMU data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Superposition principle and nonlinear response in spin glasses

The extended principle of superposition has been a touchstone of spin-glass dynamics for almost 30 years. Here the Uppsala group has demonstrated its validity for the metallic spin glass, CuMn, for magnetic fields H up to 10 Oe at the reduced temperature T r = T/T g = 0.95, where T g is the spin-glass condensation temperature. For H > 10 Oe, they observe a departure from linear response which they ascribe to the development of nonlinear dynamics. The thrust of this paper is to develop a microscopic origin for this behavior by focusing on the time development of the spin-glass correlation length, ξ(t, t w ; H). Here, t is the time after H changes, and t w is the time from the quench for T > T g to the working temperature T until H changes. We connect the growth of ξ(t, t w ; H) to the barrier heights Δ(t w ) that set the dynamics. The effect of H on the magnitude of Δ (t w ) is responsible for affecting differently the two dynamical protocols associated with turning H off (TRM, or thermoremanent magnetization) or on (ZFC, or zero-field-cooled magnetization). This difference is a consequence of nonlinearity based on the effect of H on Δ (t w ). Superposition is preserved if Δ(t w ) is linear in the Hamming distance Hd (proportional to the difference between the self-overlap q EA and the overlap q[Δ(t w )]). However, superposition is violated if Δ(t w ) increases faster than linear in Hd. We have previously shown, through experiment and simulation, that the barriers Δ(t w ) do increase more rapidly than linearly with Hd through the observation that the growth of ξ(t,t w ;H) slows down as ξ(t,t w ; H) increases. In this paper, we display the difference between the zero-field-cooled ξ ZFC (t, t w ; H) and the thermoremanent magnetization ξ TRM (t, t w ; H) correlation lengths as H increases, both experimentally and through numerical simulations, corresponding to the violation of the extended principle of superposition in line with the finding of the Uppsala Group.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

STOCHASTIC DESCRIPTION OF THE HIGH-FREQUENCY CONTENT OF DAILY SUNSPOTS AND EVIDENCE FOR REGIME CHANGES

The irregularity index λ is applied to the high-frequency content of daily sunspot numbers ISSN. This λ is a modification of the standard maximal Lyapunov exponent. It is computed here as a function of embedding dimension m, within four-year time windows centered at the maxima of Schwabe cycles. The λ(m) curves form separate clusters (pre-1923 and post-1933). This supports a regime transition and narrows its occurrence to cycle 16, preceding the growth of activity leading to the Modern Maximum. The two regimes are reproduced by a simple autoregressive process AR(1), with the mean of Poisson noise undergoing 11 yr modulation. The autocorrelation a of the process (linked to sunspot lifetime) is a ≈ 0.8 for 1850-1923 and ≈0.95 for 1933-2013. The AR(1) model suggests that groups of spots appear with a Poisson rate and disappear at a constant rate. We further applied the irregularity index to the daily sunspot group number series for the northern and southern hemispheres, provided by the Greenwich Royal Observatory (RGO), in order to study a possible desynchronization. Correlations between the north and south λ(m) curves vary quite strongly with time and indeed show desynchronization. This may reflect a slow change in the dimension of an underlying dynamical system. The ISSN and RGO series of group numbers do not imply an identical mechanism, but both uncover a regime change at a similar time. Computation of the irregularity index near the maximum of cycle 24 will help in checking whether yet another regime change is under way.

79 ASTRONOMY AND ASTROPHYSICS↗

THE KAPTEYN MOVING GROUP IS NOT TIDAL DEBRIS FROM ω CENTAURI

The Kapteyn moving group has been postulated as tidal debris from ω Centauri. If true, members of the group should show some of the chemical abundance patterns known for stars in the cluster. We present an optical and near-infrared high-resolution, high-signal-to-noise ratio spectroscopic study of 14 stars of the Kapteyn group, plus 10 additional stars (the ω Cen group) that, while not listed as members of the Kapteyn group as originally defined, have nevertheless been associated dynamically with ω Centauri. Abundances for Na, O, Mg, Al, Ca, and Ba were derived from the optical spectra, while the strength of the chromospheric He i 10830 Å line is studied as a possible helium abundance indicator. The resulting Na–O and Mg–Al patterns for stars of the combined Kapteyn and ω Cen group samples do not resemble those of ω Centauri, and are not different from those of field stars of the Galactic halo. The distribution of equivalent widths of the He i 10830 Å line is consistent with that found among non-active field stars. Therefore, no evidence is found for second-generation stars within our samples, which most likely rules out a globular-cluster origin. Moreover, no hint of the unique barium overabundance at the metal-rich end, well established for ω Centauri stars, is seen among stars of the combined samples. Because this specific Ba pattern is present in ω Centauri irrespective of stellar generation, this would rule out the possibility that our entire sample might be composed of only first-generation stars from the cluster. Finally, for the stars of the Kapteyn group, the possibility of an origin in the hypothetical parent galaxy of ω Centauri is disfavored by the different run of α-elements with metallicity between our targets and stars from present-day dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Clinical Indication for Computed Tomography During Hepatic Arteriography (CTHA) in Addition to Dynamic CT Studies to Identify Hypervascularity of Hepatocellular Carcinoma

PurposeTo identify factors benefiting from computed tomography during hepatic arteriography (CTHA) in addition to dynamic CT studies at the preoperative evaluation of the hypervascularity of hepatocellular carcinoma (HCC).Materials and MethodsWe retrospectively divided 45 patients with HCC, who underwent both dynamic CT (dCT) and CTHA, into two groups based on the number of hypervascular HCCs identified on dCT and CTHA studies. In group A, the number of HCCs identified by dCT and CTHA was the same and additive CTHA had not been indicated. In group B, fewer HCCs were counted on dCT than on CTHA images, indicating that additive CTHA studies had been appropriate. We compared the patient characteristics, the serum alpha-fetoprotein level, and the tumor-liver contrast (TLC) of the main tumor on dCT scans of both groups. To identify factors alerting to the benefit of additional CTHA studies, we performed univariate logistic regression analysis. Statistically significant parameters were subjected to receiver operating characteristic analysis for obtaining the optimal cutoff value indicative of the benefit of CTHA.ResultsUnivariate analysis identified only the TLC of the main tumor on dCT images as a significant factor for the benefit of CTHA images (P < 0.01). At the optimal cutoff value for the TLC of the main tumor on dCT images (15.9 Hounsfield units), the sensitivity and specificity for the benefit of CTHA were 85.0 and 92.0%, respectively.ConclusionEvaluation of the TLC of the main tumor on dCT scans identifies patients in whom additive CTHA studies are beneficial.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Hydrogen-Bonded Networks Along and Bifurcation of the E-Pathway in Quinol: Fumarate Reductase

The E-pathway of transmembrane proton transfer has been demonstrated previously to be essential for catalysis by the diheme-containing quinol:fumarate reductase (QFR) of Wolinella succinogenes. Two constituents of this pathway, Glu- C180 and heme bD ring C (bD-C-) propionate, have been validated experimentally. Here, we identify further constituents of the E-pathway by analysis of molecular dynamics simulations. The redox state of heme groups has a crucial effect on the connectivity patterns of mobile internal water molecules that can transiently support proton transfer from the bD-C-propionate to Glu-C180. The short H-bonding paths formed in the reduced states can lead to high proton conduction rates and thus provide a plausible explanation for the required opening of the E-pathway in reduced QFR. We found evidence that the bD-C-propionate group is the previously postulated branching point connecting proton transfer to the E-pathway from the quinol-oxidation site via interactions with the heme bD ligand His-C44. An essential functional role of His-C44 is supported experimentally by site-directed mutagenesis resulting in its replacement with Glu. Although the H44E variant enzyme retains both heme groups, it is unable to catalyze quinol oxidation. All results obtained are relevant to the QFR enzymes from the human pathogens Campylobacter jejuni and Helicobacter pylori.

Environmental Molecular Sciences Laboratory↗

Polyester-based epoxy vitrimer integrating spent coffee ground as a natural filler

Coffee is a widely consumed beverage, but approximately 80% mass of coffee cherry is discarded as waste. Here, in this study, spent coffee grounds (SCG) were recycled and used as a natural filler in a polyester-based epoxy matrix made from reactions of diglycidyl ethers of Bisphenol A and polyethylene glycol with methyl nadic anhydride. The properties of SCG/epoxy composites with various SCG contents up to 40% w/w were evaluated using various techniques such as FT-IR spectroscopy, tensile testing, optical microscopy, differential scanning calorimetry, and rheology. The SCG filled polyester-based epoxy matrix demonstrated excellent dimensional stability and retained a permanently crosslinked network, but re-shaping was possible at ~150 °C through transesterification, which occurred due to a dynamic chain exchange reaction between the ester group of the epoxy matrix and the hydroxyl group of the SCG fillers. The transesterification also improved the interfacial adhesion between the matrix and SCG fillers, resulting in tensile strength of over 20 MPa and a modulus of around 2.5 GPa, even with high SCG contents up to 40% w/w. While neat, cured epoxy shows thermoset behavior, filling the matrix with SCG enables reforming and origami-inspired spontaneous change in shape.

42 ENGINEERING↗

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

Water content is the most influential factor in the performance of ion-exchange membranes (IEMs), controlling their mechanical rigidity, ionic conductivity, and degradation rates. Membranes absorb water exponentially at high water activity (a w ), making that region of the sorption isotherm the most influential on membrane properties. Plasticization of the polymer by water has been proposed to cause this exponential uptake at high a w . However, an integrated microscopic picture of the structure, thermodynamic, and mechanical properties of IEMs as a function of a w has remained elusive. In this work, we use large-scale molecular simulations validated with experimental measurements to compute the sorption isotherms, Young’s modulus, polymer dynamics, and structure of IEMs. The simulations unveil that the exponential increase in water uptake (WU) coincides in all cases with the glass to rubber transition of the membrane, as measured through its Young’s modulus and segmental polymer dynamics. Functionalization of the polymer with alkyl groups further contributes to its plasticization, increasing the WU at a given a w and ion-exchange capacity (IEC). The alkyl chains act synergistically with water to plasticize the polymer matrix and allow water penetration in the membrane. The simulations reveal that the width of the water channels depends on the ratio λ of water to ions in the polymer but is independent of its IEC. We conclude that differences in the polymer matrix–not the water channels–are responsible for the distinct uptake response of IEMs to the thermodynamic driving force of water activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural basis for the second step of group II intron splicing

The group II intron and the spliceosome share a common active site architecture and are thought to be evolutionarily related. Here we report the 3.7 Å crystal structure of a eukaryotic group II intron in the lariat-3' exon form, immediately preceding the second step of splicing, analogous to the spliceosomal P complex. This structure reveals the location of the intact 3' splice site within the catalytic core of the group II intron. The 3'-OH of the 5' exon is positioned in close proximity to the 3' splice site for nucleophilic attack and exon ligation. The active site undergoes conformational rearrangements with the catalytic triplex having different configurations before and after the second step of splicing. We describe a complete model for the second step of group II intron splicing that incorporates a dynamic catalytic triplex being responsible for creating the binding pocket for 3' splice site capture.

59 BASIC BIOLOGICAL SCIENCES↗

Confined lattice dynamics of single and quadruple SnSe bilayers in [(SnSe) 1.04 ] m [MoSe 2 ] n ferecrystals

The Sn specific densities of phonon states in the SnSe subunits of [(SnSe) 1.04 ] m [MoSe 2 ] n ferecrystals with (m,n) = (1,1), (4,1) and in bulk SnSe were derived from nuclear inelastic scattering by the 119 Sn M ssbauer resonance. When using different measurement configurations, phonons with polarization parallel and perpendicular to the ferecrystal plane were specifically probed. Vibrational properties and phonon spectral weight are found to strongly depend on the phonon polarization and layer count m. Moreover, a highly peculiar feature of these ferecrystal densities of phonon states is the emergence of rather sharp high energy vibrational modes polarized perpendicular to the ferecrystal plane, which contrasts with usual findings in thin layered structures and nanostructured materials in general, and a depletion of modes with a gap appearing between acoustic and high energy modes. The spectral weight of these phonons depends on the overall SnSe content, m, but cannot be unambiguously attributed to SnSe MoSe 2 interfaces. Considering the low energy part of lattice dynamics, ferecrystals exhibit rather low average phonon group velocities as compared to the speed of sound in the long wavelength limit. For the (1,1) ferecrystal, this effect is most pronounced for vibrations polarized in the ferecrystal plane. Therefore, an experimental microscopic origin for the vibrational and bonding anisotropy in subunits of ferecrystals is provided.

36 MATERIALS SCIENCE↗

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized by Hund's coupling. These unconventional “Hund excitons” correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. In conclusion, the photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Is a Higgs vacuum instability fatal for high-scale inflation?

We study the inflationary evolution of a scalar field h with an unstable potential for the case where the Hubble parameter H during inflation is larger than the instability scale Λ I of the potential. Quantum fluctuations in the field of size δh ~ H/2π imply that the unstable part of the potential is sampled during inflation. We investigate the evolution of these fluctuations to the unstable regime and in particular whether they generate cosmological defects or even terminate inflation. We apply the results of a toy scalar model to the case of the Standard Model (SM) Higgs boson, the quartic of which evolves to negative values at high scales, and extend previous analyses of Higgs dynamics during inflation utilizing statistical methods to a perturbative and fully gauge-invariant formulation. We show that the dynamics are controlled by the renormalization group-improved quartic coupling λ(μ) evaluated at a scale μ = H, such that Higgs fluctuations are enhanced by the instability if H > Λ I . Even if H > Λ I , the instability in the Standard Model Higgs potential does not end inflation; instead the universe slowly sloughs off crunching patches of space that never come to dominate the evolution. As inflation proceeds past 50 e-folds, a significant proportion of patches exits inflation in the unstable vacuum, and as much as 1% of the spacetime can rapidly evolve to a defect. Depending on the nature of these defects, however, the resulting universe could still be compatible with ours.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Role of microbial synergies in immobilization of metals (Final Report)

This Subsurface Microbial Ecology and Community Dynamics project tested the following hypothesis: synergistic groups of microorganisms immobilize heavy elements more efficiently than do individual species. We focused on groundwater at several DOE FRC and their microbial communities affecting the fate of U, Tc, and Cr. While we did not obtain evidence to support the original hypothesis, we developed a platform to accessing novel species from the target environments. We implemented this technology and discovered and isolated novel species capable of immobilization of uranium and species with exceptionally high resistances to the extant toxic factors. We have sequenced their genomes are are in the process of investigating the genomic contents behind these surprising resistances.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Studies of Heavy-Ion Reactions and Transuranic Nuclei

Studies of heavy-ion reactions and transuranic nuclei performed by the University of Rochester Nuclear Science Research Group have been successful in furthering experimental systematics and theoretical understanding of the behavior of nuclear systems excited to their limits of stability. The theoretical results explain specifically the “boiling” and “vaporization” of atomic nuclei, but are more generally applicable to isolated, quantal many-particle systems which, under thermal or mechanical stresses, all disintegrate by evaporation, via surface cluster emission, or via fission-like processes. Accompanying experimental investigations by the group have demonstrated several new types of dynamical instability of nuclei: In central, “head-on” collisions, target nuclei exhibit limited ability to stop energetic projectile nuclei and to dissipate the imparted linear momentum. Substantial matter overlap (“neck”) between projectile and target nuclei, which is observed at elevated collision energies, can be stretched considerably and break at several places simultaneously. These results provide new testing grounds for microscopic theory of the cohesion of nuclear matter. This property has remained elusive, even though the elementary nucleon-nucleon forces are well known since some time. Technical R&D has resulted in a detailed characterization of a novel plastic material, which can now be used in the design of sensitive diagnostic systems for various types of radio-activity. Innovative application of powerful laser systems has produced intense, controllable sources of exotic particle radioactivity for nuclear investigations. Several students have received their Ph.D. degree in experimental nuclear science for their work on basic nuclear research or R&D projects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

TF07 Snowmass Report: Theory of Collider Phenomena

Theoretical research has long played an essential role in interpreting data from high-energy particle colliders and motivating new accelerators to advance the energy and precision frontiers. Collider phenomenology is an essential interface between theoretical models and experimental observations, since theoretical studies inspire experimental analyses while experimental results sharpen theoretical ideas. This report -- from the Snowmass 2021 Theory Frontier topical group for Collider Phenomenology (TF07) -- showcases the dynamism, engagement, and motivations of collider phenomenologists by exposing selected exciting new directions and establishing key connections between cutting-edge theoretical advances and current and future experimental opportunities. By investing in collider phenomenology, the high-energy physics community can help ensure that theoretical advances are translated into concrete tools that enable and enhance current and future experiments, and in turn, experimental results feed into a more complete theoretical understanding and motivate new questions and explorations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Fluid Dynamics Uncertainty Quantification Challenge Problem: XFOIL vs. MFOIL

Uncertainty quantification (UQ) has become more critical in aerospace engineering due to the growing dependence on computational tools for design optimization and performance analyses of aerospace vehicles. Even though the significance of UQ in assessing the credibility of computational analyses is well recognized, its costs and complexity impede its integration into standard practices, particularly in computational fluid dynamics (CFD) and other fluid analyses. This paper presents a UQ study for low-fidelity computational aerodynamics analyses with XFOIL and mfoil (i.e., the MATLAB version of XFOIL with several implementation modifications); these tools are utilized widely in both research and education. The main contributions of this paper are as follows: 1) improved precision in quantifying the uncertainty of the baseline Monte Carlo results used to benchmark surrogate modeling techniques for UQ, 2) quantification of the effect of the implementation differences between XFOIL and mfoil on solution quantities of interest (QoIs), such as lift and pitching moment coefficients, and 3) development of an open-source UQ library for use with XFOIL and mfoil, which has educational values and helps promote UQ for fluid analyses with aerospace applications. Results and discussions revolve around cases 1-4 of the challenge problem posed by the AIAA Fluid Dynamics Technical Committee’s Uncertainty Quantification Discussion Group (UQDG). In case 3, this work employs CFDverify, an open-source solution verification software, to quantify the discretization error and evaluate the extrapolated QoIs based on the grid convergence index (GCI). This UQ study differentiates itself from previous studies in the rigor of handling baseline Monte Carlo uncertainty and in including mfoil, which is a more accessible alternative to XFOIL. Finally, despite the growing computing power, low-fidelity computational tools remain valuable, such as for aerodynamic shape optimization at Mach numbers below 0.65 and low-to-mid Reynolds numbers.

Lay, Aidan S [University of Tennessee, Knoxville (↗

TF07 Snowmass Report: Theory of Collider Phenomena

Theoretical research has long played an essential role in interpreting data from high-energy particle colliders and motivating new accelerators to advance the energy and precision frontiers. Collider phenomenology is an essential interface between theoretical models and experimental observations, since theoretical studies inspire experimental analyses while experimental results sharpen theoretical ideas. Here, this report -- from the Snowmass 2021 Theory Frontier topical group for Collider Phenomenology (TF07) -- showcases the dynamism, engagement, and motivations of collider phenomenologists by exposing selected exciting new directions and establishing key connections between cutting-edge theoretical advances and current and future experimental opportunities. By investing in collider phenomenology, the high-energy physics community can help ensure that theoretical advances are translated into concrete tools that enable and enhance current and future experiments, and in turn, experimental results feed into a more complete theoretical understanding and motivate new questions and explorations.

Maltoni, Fabio↗