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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantum Liouville theorem based on Haar measure

Liouville theorem (L theorem) reveals robust incompressibility of the distribution function in phase space, given arbitrary potentials. However, its quantum generalization, Wigner flow, is compressible, i.e., L theorem is only conditionally true (e.g., for perfect Harmonic potential). Here, we develop quantum L theorem (rigorous incompressibility) for arbitrary potentials (interacting or not) in Hamiltonians. Haar measure, instead of symplectic measure dp$\bigwedge$dq used in Wigner’s scheme, plays a central role. The argument is based on general measure theory, independent of specific spaces or coordinates. Comparison of classical and quantum is made: for instance, here we address why Haar measure and metric preservation do not work in the classical case. Applications of the theorems in statistics, topological phase transition, ergodic theory, etc., are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Exploring origins for correlations between flow harmonics and transverse momentum in small collision systems

High statistics data sets from experiments at the Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC) with small and large collision species have enabled a wealth of new flow measurements, including the event-by-event correlation between observables. One exciting such observable $ρ(v^2_n, [p_T])$ gauges the correlation between the mean transverse momentum of particles in an event and the various flow coefficients (v n ) in the same event [P. Bozek, Phys. Rev. C 93, 044908 (2016)]. Recently it has been proposed that very low multiplicity events may be sensitive to initial-state glasma correlations [G. Giacalone, B. Schenke, and C. Shen, Phys. Rev. Lett. 125, 192301 (2020)] rather than flow-related dynamics. We find utilizing the ip-jazma framework that the color domain explanation for the glasma results are incomplete. We then explore predictions from pythia8, and the version for including nuclear collisions called pythia-angantyr, which have only nonflow correlations, and from the ampt model which has both nonflow and flow-type correlations. We find that pythia-angantyr has nonflow contributions to $ρ(v^2_n, [p_T])$ in p + O, p + Pb, and O + O collisions that are positive at low multiplicity and comparable to the glasma correlations. It is striking that in pythia8 in p + p collisions there is actually a sign change from positive to negative $ρ(v^2_n, [p_T])$ as a function of multiplicity. The ampt results match the experimental data general trends in Pb+Pb collisions at the LHC, except at low multiplicity where ampt has the opposite sign. In p + Pb collisions, ampt has the opposite sign from experimental data and we explore this within the context of parton geometry. Predictions for p + O, O + O, and Xe + Xe are also presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Modified Brink-Axel hypothesis for astrophysical Gamow-Teller transitions

Weak interaction charged current transition strengths from highly excited nuclear states are fundamental ingredients for accurate modeling of compact object composition and dynamics, but are difficult to obtain either from experiment or theory. For lack of alternatives, calculations have often fallen back upon a generalized Brink-Axel hypothesis, that is, assuming the strength function (transition probability) is independent of the initial nuclear state but depends only upon the transition energy and the weak interaction properties of the parent nucleus ground state. Here we present numerical evidence for a modified “local” Brink-Axel hypothesis for Gamow-Teller transitions for pf-shell nuclei relevant to astrophysical applications. Specifically, while the original Brink-Axel hypothesis does not hold globally, strength functions from initial states nearby in energy are similar within statistical fluctuations. This agrees with previous work on strength function moments. Using this modified hypothesis, we can tackle strength functions at previously intractable initial energies, using semiconverged initial states at arbitrary excitation energy. Our work provides a well-founded method for computing accurate thermal weak transition rates for medium-mass nuclei at temperatures occurring in stellar cores near collapse. We finish by comparing results to previous calculations of astrophysical rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Renormalons and power corrections in pseudo- and quasi-GPDs

High-order behavior of the perturbative expansion for short-distance observables in QCD is intimately related to the contributions of small momenta in the corresponding Feynman diagrams and this correspondence provides one with a useful tool to investigate power-suppressed nonperturbative corrections. We use this technique to study the structure of power corrections to parton quasi- and pseudo-GPDs which are used in lattice calculations of generalized parton distributions. As the main result, we predict the functional dependence of the leading power corrections to quasi(pseudo)-GPDs on x variable for nonzero skewedness parameter ξ . The kinematic point x = ± ξ turns out to be special. We find that the nonperturbative corrections to quasi-GPDs at this point are suppressed by the first power of the hard scale only. These contributions come from soft momenta and have nothing to do with the known UV renormalon in the Wilson line. We also show that power corrections can be strongly suppressed by the normalization procedure. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce 2 O 2 FeSe 2

An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron oxychalcogenide Ce 2 O 2 FeSe 2 , but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund’s coupling, and crystal-field splittings. Overall, our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order in Ce 2 O 2 FeSe 2 . In addition, via many-body computational techniques applied to a multiorbital Hubbard model, the phase diagram confirms the proposed FM mechanism.

1-dimensional spin chains↗
DOE OSTI2023

Breaking Rayleigh’s Law with Spatially Correlated Disorder to Control Phonon Transport

Controlling thermal transport in insulators and semiconductors is crucial for many technological fields such as thermoelectrics and thermal insulation, for which a low thermal conductivity (κ) is desirable. A major obstacle for realizing low κ materials is Rayleigh’s law, which implies that acoustic phonons, which carry most of the heat, are insensitive to scattering by point defects at low energy. We demonstrate, with large scale simulations on tens of millions of atoms, that isotropic long-range spatial correlations in the defect distribution can dramatically reduce phonon lifetimes of important low-frequency heat-carrying modes, leading to a large reduction of κ—potentially an order of magnitude at room temperature. We propose a general and quantitative framework for controlling thermal transport in complex functional materials through structural spatial correlations, and we establish the optimal functional form of spatial correlations that minimize κ. Finally, we end by briefly discussing experimental realizations of various correlated structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum Thermodynamics of Nonequilibrium Processes in Lattice Gauge Theories

A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics. Classical computing methods, via the framework of lattice gauge theory, have experienced limited success in this mission. Quantum simulation of lattice gauge theories holds promise for overcoming computational limitations. Because of local constraints (Gauss’s laws), lattice gauge theories have an intricate Hilbert-space structure. This structure complicates the definition of thermodynamic properties of systems coupled to reservoirs during equilibrium and nonequilibrium processes. We show how to define thermodynamic quantities such as work and heat using strong-coupling thermodynamics, a framework that has recently burgeoned within the field of quantum thermodynamics. Our definitions suit instantaneous quenches, simple nonequilibrium processes undertaken in quantum simulators. To illustrate our framework, we compute the work and heat exchanged during a quench in a Z 2 lattice gauge theory coupled to matter in 1+1 dimensions. Here, the thermodynamic quantities, as functions of the quench parameter, evidence a phase transition. For general thermal states, we derive a simple relation between a quantum many-body system’s entanglement Hamiltonian, measurable with quantum-information-processing tools, and the Hamiltonian of mean force, used to define strong-coupling thermodynamic quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Analysis of Transformer Magnetizing Reactance Using Describing Function in Direct Power Control of Back-to-Back Modular Multilevel Converter with Advanced Grid Support

This paper presents a Port Controlled Hamiltonian based direct power control architecture for a back-to-back modular multilevel converter system connecting two ac sources at different frequencies. The system features advanced grid support functionalities based on IEEE 1547-2018, implemented on the inverter side. The rectifier side controller ensures reference following for active and/or reactive powers and maintains the commanded dc bus voltage. The inverter side controller ensures power command following for active and reactive powers.The proposed control architecture is designed to suppress second harmonic oscillations in powers during unbalanced grid voltage sags by dynamically adjusting the currents on each ac side. This also ensures effective elimination of any second harmonic oscillations in the equivalent dc bus voltage. Validation is performed on an OPAL-RT real-time platform with case studies on unbalanced and balanced sags, demonstrating the controller's effectiveness during real time implementation. A reduced-scale laboratory prototype further verifies these case studies, with experimental results for balanced sags due to grid simulator limitations. The results confirm the robustness and efficiency of the proposed control strategy in ensuring stable and reliable operation under various grid conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

rlmolecule: A library for general-purpose material and molecular optimization using AlphaZero-style reinforcement learning

This library includes in-progress code for the optimization of materials and molecules using reinforcement learning. This project seeks to develop a generalized machine learning approach for optimizing targeted, and often complex, functional properties over the space of possible material structures, allowing faster identification of promising candidates. Electronic and transport properties of materials are determined by their molecular structure (for molecules) or their crystal structure (for in-organic crystalline materials). The atomic composition, bonding, and 3-D-spatial arrangement in these systems therefore represent a vast, discontinuous search space for optimal candidates. This library implements AlphaZero style reinforcement learning applied to two worked examples: the optimization of stable organic radicals for redox flow batteries, and the determination of stable electrolyte species for solid state batteries. The current code contains proof-of-concept results run on the Eagle HPC system, while the completed package will be a flexible tool for material optimization across of number of energy-relevant fields, which leverages cloud compute resources for the majority of the computational heavy lifting.

Biagioni, David↗
DOE OSTI2022

Evaluating Tropical Precipitation Relations in CMIP6 Models with ARM Data

Abstract A set of diagnostics based on simple, statistical relationships between precipitation and the thermodynamic environment in observations is implemented to assess phase 6 of the Coupled Model Intercomparison Project (CMIP6) model behavior with respect to precipitation. Observational data from the Atmospheric Radiation Measurement (ARM) permanent field observational sites are augmented with satellite observations of precipitation and temperature as an observational baseline. A robust relationship across observational datasets between column water vapor (CWV) and precipitation, in which conditionally averaged precipitation exhibits a sharp pickup at some critical CWV value, provides a useful convective onset diagnostic for climate model comparison. While a few models reproduce an appropriate precipitation pickup, most models begin their pickup at too low CWV and the increase in precipitation with increasing CWV is too weak. Convective transition statistics compiled in column relative humidity (CRH) partially compensate for model temperature biases—although imperfectly since the temperature dependence is more complex than that of column saturation. Significant errors remain in individual models and weak pickups are generally not improved. The conditional-average precipitation as a function of CRH can be decomposed into the product of the probability of raining and mean precipitation during raining times (conditional intensity). The pickup behavior is primarily dependent on the probability of raining near the transition and on the conditional intensity at higher CRH. Most models roughly capture the CRH dependence of these two factors. However, compensating biases often occur: model conditional intensity that is too low at a given CRH is compensated in part by excessive probability of precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

An Integrated Feasibility Study of Reservoir Thermal Energy Storage (RTES) in Portland, OR, USA

In regions with long cold overcast winters and sunny summers, Deep Direct-Use (DDU) can be coupled with Reservoir Thermal Energy Storage (RTES) technology to take advantage of pre-existing subsurface permeability to save summer heat for later use during cold seasons. Many aquifers worldwide are underlain by permeable regions (reservoirs) containing brackish or saline groundwater that has limited beneficial use due to poor water quality. We investigate the utility of these relatively deep, slow flowing reservoirs for RTES by conducting an integrated feasibility study in the Portland Basin, Oregon, USA, developing methods and obtaining results that can be widely applied to RTES systems elsewhere. As a case study, we have conducted an economic and social cost-benefit analysis for the Oregon Health and Science University (OHSU), a teaching hospital that is recognized as critical infrastructure in the Portland Metropolitan Area. Our investigation covers key factors that influence feasibility including 1) the geologic framework, 2) heat and fluid flow modeling, 3) capital and maintenance costs, 4) the regulatory framework, and 5) operational risks. By pairing a model of building seasonal heat demand with an integrated model of RTES resource supply, we determine that the most important factors that influence RTES efficacy in the study area are operational schedule, well spacing, the amount of summer heat stored (in our model, a function of solar array size), and longevity of the system. Generally, heat recovery efficiency increases as the reservoir and surrounding rocks warm, making RTES more economical with time. Selecting a base-case scenario, we estimate a levelized cost of heat (LCOH) to compare with other sources of heating available to OHSU and find that it is comparable to unsubsidized solar and nuclear, but more expensive than natural gas. Additional benefits of RTES include energy resiliency in the event that conventional energy supplies are disrupted (e.g., natural disaster) and a reduction in fossil fuel consumption resulting in a smaller carbon footprint. Key risks include reservoir heterogeneity and a possible reduction in permeability through time due to scaling (mineral precipitation). Lastly, a map of thermal energy storage capacity for the Portland Basin yields a total of 43,400 GWh, suggesting tremendous potential for RTES in the Portland Metropolitan Area.

14 SOLAR ENERGY↗
DOE OSTI2023

Investigating parameter trainability in the SNAP-Displacement protocol of a qudit system.

Our main focus is to investigate the sensitivity of training any of the SNAP parameters in the SNAP-Displacement protocol. We analyze conditions that could potentially lead to the Barren Plateau problem in a qudit system and draw comparisons with multi-qubit systems. The parameterized ansatz we consider consists of SNAP -Displacement blocks. We utilize techniques similar to those in [8] and [2] along with the concept of $t-$design. Through this analysis, we make the following key observations: (a) The trainability of a SNAP-parameter does not exhibit a preference for any particular direction within our cost function landscape, (b) using Haar measure properties, we establish new lemmas concerning the expectation of certain polynomial functions, and (c) utilizing these new lemmas, we identify a general condition that indicates an expected trainability advantage in a qudit system when compared to multi-qubit systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Simulating coupled surface–subsurface flows with ParFlow v3.5.0: capabilities, applications, and ongoing development of an open-source, massively parallel, integrated hydrologic model

Surface flow and subsurface flow constitute a naturally linked hydrologic continuum that has not traditionally been simulated in an integrated fashion. Recognizing the interactions between these systems has encouraged the development of integrated hydrologic models (IHMs) capable of treating surface and subsurface systems as a single integrated resource. IHMs are dynamically evolving with improvements in technology, and the extent of their current capabilities are often only known to the developers and not general users. This article provides an overview of the core functionality, capability, applications, and ongoing development of one open-source IHM, ParFlow. ParFlow is a parallel, integrated, hydrologic model that simulates surface and subsurface flows. ParFlow solves the Richards equation for three-dimensional variably saturated groundwater flow and the two-dimensional kinematic wave approximation of the shallow water equations for overland flow. The model employs a conservative centered finite-difference scheme and a conservative finite-volume method for subsurface flow and transport, respectively. ParFlow uses multigrid-preconditioned Krylov and Newton–Krylov methods to solve the linear and nonlinear systems within each time step of the flow simulations. The code has demonstrated very efficient parallel solution capabilities. ParFlow has been coupled to geochemical reaction, land surface (e.g., the Common Land Model), and atmospheric models to study the interactions among the subsurface, land surface, and atmosphere systems across different spatial scales. This overview focuses on the current capabilities of the code, the core simulation engine, and the primary couplings of the subsurface model to other codes, taking a high-level perspective.

58 GEOSCIENCES↗
DOE OSTI2025

The Implications of Collisions on the Spatial Profile of Electric Potential and the Space-Charge-Limited Current

The space-charge-limited current (SCLC) in a vacuum diode is given by the Child-Langmuir law (CLL), whose electric potential ϕ(x) ∝ (x/D) 4/3 , where x is the spatial coordinate across the gap and D is the gap separation distance. For a collisional diode, SCLC is given by the Mott-Gurney law (MGL) and ϕ(x) ∝ (x/D) 3/2 . Here, we apply a capacitance argument for SCLC and use the transit time from a recent exact solution for collisional SCLC to show that ϕ(x) ∝ (x/D)ξ for a general collisional gap, where 4/3 ≤ ξ ≤ 3/2 . Furthermore, ξ is strictly a function of νT, where ν is the collision frequency and T is the electron transit time. Using this definition of ξ, we estimate the spatial dependence of the electron velocity and use the gap capacitance to derive an analytic equation for collisional SCLC that agrees within ~4.5% of the exact solution that requires solving parametrically through T. This analytic equation for general ξ asymptotically recovers the CLL as ν → 0 and the MGL as ν → ∞. As a result, matching these limits shows that ξ ≈ 1.40 and V ∝ D 2 ν 2 at the transition from a vacuum to a collisional diode for any device condition.

Anodes↗
DOE OSTI2025

Sustainable upcycling of polyethylene waste to compatibilizers and valuable chemicals

Controllable functionalization of polyethylene (PE) waste could generate new polymeric materials that are generally difficult to manufacture sustainably while also addressing the growing plastics waste problem. However, these modifications remain challenging due to the inherent stability of the PE backbone. Non-thermal atmospheric plasma enables molecular activation under mild conditions while utilizing renewable energy but is primarily employed for surface modification, as plasmas do not penetrate the bulk of materials. Herein, controllable bulk oxidative functionalization of PE wax (PEW) and low-density PE (LDPE) of varying molecular weights was achieved, with up to 6 mol% oxygen incorporation, by manipulating melt viscosity. This functionalization was accomplished either through temperature adjustment or by introducing a melt viscosity modifier, removable via simple extraction methods, to reduce LDPE viscosity, enhance diffusion and chain mobility, and enable bulk oxidation. The oxidized LDPE induces compatibilization in blends of poly(lactic acid) (PLA) and LDPE with improved interfacial adhesion and mechanical properties, such as a 70% increase in elongation-at-break values vs. the control. These findings pave the way for catalyst-free upcycling of direct plastics waste and plastics waste-derived products, enabling the creation of high-value products across various markets.

Plastic upcycling↗
DOE OSTI2023

Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity

Rhodium-catalyzed arene alkenylation using Cu(II) carboxylates as the in situ oxidant and mono-substituted olefins has been previously reported (e.g., J. Am. Chem. Soc. 2019, 139, 5474; J. Am. Chem. Soc. 2018, 140, 17007; Organometallics 2019, 38, 3860; J. Am. Chem. Soc. 2020, 142, 10534). Herein, studies are extended to multi-substituted olefins with the goal of evaluating the effect of olefin substitution pattern and substituent identity on selectivity and turnover frequency. The influence of olefin substitution is probed by comparing the conversion of benzene to alkenyl arenes with ethylene, propylene, 1-butene, cis-2-butene, trans-2-butene, isobutene, 2-methyl-2-butene, and tetramethylethylene as well as the phenyl-substituted olefins and isomers of propenylbenzene. The rate of oxidative hydrophenylation for multi-substituted olefins follows the trend monosubstituted > disubstituted > trisubstituted, and tetrasubstituted olefins are unreactive. To probe the effect of substituent size on Markovnikov/ anti-Markovnikov regioselectivity, cyclohexyl, tert-butyl, isopropyl, ethyl, and methyl substituted α-olefins are compared. Selectivity for anti-Markovnikov products generally increases as substituent steric bulk is increased. Tolerance for some functionalized olefins is demonstrated. Here, the ortho/meta/para regioselectivity with mono-substituted arenes reveals that arene and olefin identity influences selectivity. Further mechanistic studies provide evidence for Curtin–Hammet control of ortho/meta/para regioselectivity with monosubstituted arenes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Comparison of Pre‐Construction and Operational Wake Loss Estimates for Land‐Based Wind Plants

The overall bias between pre‐construction energy yield assessment (EYA) estimates of wind plant energy production and the achieved operational production is improving in the wind industry, but uncertainty remains high for individual wind plants. Wake effects within wind plants are one of the largest sources of energy loss considered in the EYA process, and previous work shows wake loss estimates to be a major source of disagreement among wind energy consultants who perform EYAs. To better understand the accuracy of wake loss predictions, we compare overall operational wake loss estimates based on supervisory control and data acquisition data to pre‐construction estimates provided by six wind energy consultants for five land‐based wind plants in North America. By augmenting existing approaches for quantifying operational wake losses, we estimate wake losses during the period of record for which operational data are available as well as the expected long‐term wake losses, based on historical reanalysis weather data, to which the EYA estimates are compared. To account for power variations at different turbine locations caused by terrain‐induced wind resource heterogeneity, we correct the operational wake loss estimates using predicted freestream wind speed variations from the Wind Systems Engineering Reynolds‐averaged Navier–Stokes (RANS) tool. We identify long‐term corrected operational wake losses between 1.9% and 6.4% for the five plants, with a mean loss of 4%. For the project deemed most acceptable for operational wake loss assessment, which is located in the simplest terrain and isolated from neighboring plants, the mean EYA wake loss estimate is within 0.7 percentage points of the operational value of 6.4%. For most of the remaining plants, results suggest that wake losses are generally overpredicted by 2.6–6.3 percentage points. However, operational wake losses may be underestimated for many of these projects because of spatial wind resource variations not captured by the RANS model, external wake effects that are unaccounted for in the estimation process, and wind plant blockage effects. To better understand factors that contribute to the observed wake losses, we investigate operational wake losses as a function of wind direction and wind speed. As expected, wake losses are generally concentrated near wind directions that are aligned with rows of closely spaced turbines and at below‐rated wind speeds; however, for some projects, the energy produced by the wind plant exceeds the estimated potential energy of the plant without wake interactions for certain wind directions and wind speeds, suggesting inaccurate assumptions in the wake loss estimation method for those plants. Lastly, we compare predicted and operational wake losses for individual wind turbines, finding that even when overall wake losses are predicted accurately, large uncertainty exists at the turbine level.

17 WIND ENERGY↗