A crystallographic approach to the short-range ordering problem in V[subscript 1;#8722;x]Mo[subscript x]O[subscript 2] (0.50 ;#8804; x ;#8804; 0.60)
Abstract not provided
Davenport, Matthew A.↗
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Reversible Disorder-to-Order Transition Induced by Aqueous Lithiation in Vanadate Electrode Materials
Vanadium-based oxides are intriguing electrode materials in aqueous electrochemical systems owing to their low cost and high theoretical capacity for alkali storage, especially lithium (Li) ions. However, a sequence of phase transformations and irreversible structure distortion upon Li-ion intercalation causes structural instability and has been a lingering problem for vanadium oxide electrodes. Here, in this work, we investigate lithium vanadate (Li–V 3 O 8 ) for aqueous Li-ion intercalation and deintercalation processes. Unlike its crystalline V 2 O 5 polymorph, Li–V 3 O 8 retains monophasic lithiation, which is attributed to its disordered crystalline nature and large interplanar distance. Importantly, we show a unique and reversible sequence of disorder-to-order structural transition induced by the extent of lithiation, which indicates sequential interlayer and intralayer lithiation process, and vice versa in delithiation process, supported by electrokinetic analysis, in situ X-ray diffraction (XRD), and Debye scattering simulations. The absence of distortive phase transitions and multilithiation pathways facilitates Li-ion diffusion across the vanadate electrode materials to improve storage capacity. This work opens a new dimension for vanadium-based disordered oxides, accelerating the development of low-cost, aqueous electrochemical systems.
36 MATERIALS SCIENCE↗
Theoretical Studies of Polar Systems near Ferroelectrics Quantum Critical Points (Final Report)
The PI has studied emergent quantum phases near polar quantum critical points. A first challenge was to develop a theoretical description of the observation that many polar materials undergo classical first-order transitions while displaying quantum criticality. The possibility of novel metallic states near polar quantum critical points was then studied; identification and characterization of a non-Fermi liquid phase was made in a multiband system. In dilute quantum critical polar metals, electronic coupling to polar energy fluctuations was shown to result in attractive electron-electron interactions and to superconductivity. A spin-phonon resonance measurement in applied magnetic field was proposed to determine the magnitude of spin-orbit mediated electron-phonon coupling; furthermore in the polar phase new field-induced phonon collective modes were identified with specific signatures for experiment. In order to keep current, the PI has also worked on other types of strongly correlated problems. With experimental groups, she has developed phenomenologies to identify and explain observed dynamical critical behaviors. The PI has studied the interplay of topology, fractionalization and deconfinement in a minimalist spin model. An emergent phase transition in a 1 + 1 frustrated spin nanotube has also been identified and characterized. The PI has also begun exploring criticality out of equilibrium, characterizing rich dynamical phases associated with photoinduced polar transitions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Toward nonthermal control of excited quantum materials: framework and investigations by ultrafast electron scattering and imaging
Quantum material systems upon applying ultrashort laser pulses provide a rich platform to access excited material phases and their transformations that are not entirely like their equilibrium counterparts. The addressability and potential controls of metastable or long-trapped out-of-equilibrium phases have motivated interests both for the purposes of understanding the nonequilibrium physics and advancing the quantum technologies. Thus far, the dynamical spectroscopic probes eminently focus on microscopic electronic and phonon responses. For characterizing the long-range dynamics, such as order parameter fields and fluctuation effects, the ultrafast scattering probes offer direct sensitivity. Bridging the connections between the microscopic dynamics and macroscopic responses is central toward establishing the nonequilibrium physics behind the light-induced phases. Here, we present a path toward such understanding by cross-examining the structure factors associated with different dynamical states obtained from ultrafast electron scattering, imaging, and modeling. We give the basic theoretical framework on describing the non-equilibrium scattering problems and briefly describe how such framework relates to the out-of-equilibrium phenomena. We give effective models outlining the emergences of nonthermal critical points, hidden phases, and non-equilibrium relaxational responses from vacuum-suspended rare-earth tritellurides, tantalum disulfides thin films, and vanadium dioxide nanocrystalline materials upon light excitations.
79 ASTRONOMY AND ASTROPHYSICS↗
String Theory Bounds on the Cosmological Constant, the Higgs Mass, and the Quark and Lepton Masses
In this paper, we elaborate on the new understanding of the cosmological constant and the gauge hierarchy problems in the context of string theory in its metastring formulation, based on the concepts of modular spacetime and Born geometry. The interplay of phase space (and Born geometry), the Bekenstein bound, the mixing between ultraviolet (UV) and infrared (IR) physics and modular invariance in string theory is emphasized. This new viewpoint is fundamentally rooted in quantum contextuality and not in statistical observer bias (anthropic principle). We also discuss the extension of this point of view to the problem of masses of quarks and leptons and their respective mixing matrices.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Lefschetz thimble quantum Monte Carlo for spin systems
Monte Carlo simulations are useful tools for modeling quantum systems, but in some cases they suffer from a sign problem, leading to an exponential slow down in their convergence to a value. While solving the sign problem is generically NP hard, many techniques exist for mitigating the sign problem in specific cases; in particular, the technique of deforming the Monte Carlo simulation's plane of integration onto Lefschetz thimbles (complex hypersurfaces of stationary phase) has seen significant success in the context of quantum field theories. We extend this methodology to spin systems by utilizing spin coherent state path integrals to reexpress the spin system's partition function in terms of continuous variables. Using some toy systems, we demonstrate its effectiveness at lessening the sign problem in this setting, despite the fact that the initial mapping to spin coherent states introduces its own sign problem. The standard formulation of the spin coherent path integral is known to make use of uncontrolled approximations; despite this, for large spins they are typically considered to yield accurate results, so it is somewhat surprising that our results show significant systematic errors. Furthermore, possibly of independent interest, our use of Lefschetz thimbles to overcome the intrinsic sign problem in spin coherent state path integral Monte Carlo enables a novel numerical demonstration of a breakdown in the spin coherent path integral.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
The Two Arctic Wintertime Boundary Layer States: Disentangling the Role of Cloud and Wind Regimes in Reanalysis and Observations During MOSAiC
The wintertime central Arctic atmosphere comprises a radiatively clear and a radiatively opaque state, which are linked to synoptic forcing and mixed-phase clouds. Weather and climate models often lack process representations surrounding these states, but prior work mostly treated the problem as an aggregate of synoptic conditions, resulting in partially overlapping biases. Here, we disaggregate the Arctic states and confront ERA5 reanalysis with observations from the MOSAiC campaign over the central Arctic sea ice during winter 2019/2020. Low-level winds and liquid water path (LWP) are combined to derive different synoptic classes. Results show that the clear state is primarily formed by weak/moderate winds and the absence of liquid-bearing clouds, while strong winds and enhanced LWP primarily form the radiatively opaque state. ERA5 struggles to reproduce these basic statistics, shows too weak sensitivity of thermal radiation to synoptic forcing, and overestimates thermal radiation for similar LWP amounts. The latter is caused by a warm bias, which has a pronounced inversion structure and is largest in clear and calm conditions. Under strong synoptic forcing, the warm bias is constant with height and discrepancies in mixed-phase cloud altitude appear. Separating synoptic conditions is regarded as useful for process-oriented evaluation of the Arctic troposphere in models.
54 ENVIRONMENTAL SCIENCES↗
Phased: Phase-Aware Submodularity-Based Energy Disaggregation
Energy disaggregation is the task of discerning the energy consumption of individual appliances from aggregated measurements, which holds promise for understanding and reducing energy usage. In this paper, we propose PHASED, an optimization approach for energy disaggregation that has two key features: PHASED (i) exploits the structure of power distribution systems to make use of readily available measurements that are neglected by existing methods, and (ii) poses the problem as a minimization of a difference of sub-modular functions. We leverage this form by applying a discrete optimization variant of the majorization-minimization algorithm to iteratively minimize a sequence of global upper bounds of the cost function to obtain high-quality approximate solutions. PHASED improves the disaggregation accuracy of state-of-the-art models by up to 61% and achieves better prediction on heavy load appliances.
ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗
A dynamic likelihood approach to filtering transport processes: advection-diffusion dynamics
A Bayesian data assimilation scheme is formulated for advection-dominated advective and diffusive evolutionary problems, based upon the Dynamic Likelihood (DLF) approach to filtering. The DLF was developed specifically for hyperbolic problems –waves–, and in this paper, it is extended via a split step formulation, to handle advection-diffusion problems. In the dynamic likelihood approach, observations and their statistics are used to propagate probabilities along characteristics, evolving the likelihood in time. The estimate posterior thus inherits phase information. For advection-diffusion the advective part of the time evolution is handled on the basis of observations alone, while the diffusive part is informed through the model as well as observations. We expect, and indeed show here, that in advection-dominated problems, the DLF approach produces better estimates than other assimilation approaches, particularly when the observations are sparse and have low uncertainty. The added computational expense of the method is cubic in the total number of observations over time, which is on the same order of magnitude as a standard Kalman filter and can be mitigated by bounding the number of forward propagated observations, discarding the least informative data.
97 MATHEMATICS AND COMPUTING↗
The phase diagram of quantum chromodynamics in one dimension on a quantum computer
The quantum chromodynamics (QCD) phase diagram, which reveals the state of strongly interacting matter at different temperatures and densities, is key to answering open questions in physics, ranging from the behaviour of particles in neutron stars to the conditions of the early universe. However, classical simulations of QCD face significant computational barriers, such as the sign problem at finite matter densities. Quantum computing offers a promising solution to overcome these challenges. Here, we take an important step toward exploring the QCD phase diagram with quantum devices by preparing thermal states in one-dimensional non-Abelian gauge theories. We experimentally simulate the thermal states of SU(2) and SU(3) gauge theories at finite densities on a trapped-ion quantum computer using a variational method. This is achieved by introducing two features: Firstly, we add motional ancillae to the existing qubit register to efficiently prepare thermal probability distributions. Secondly, we introduce charge-singlet measurements to enforce colour-neutrality constraints. This work pioneers the quantum simulation of QCD at finite density and temperature for two and three colours, laying the foundation to explore QCD phenomena on quantum platforms.
Quantum information↗
Measurement of Thermal Conductivity in a Supercooled Hydrogel-Salt Complex Near Its Phase Transition
Solid-liquid phase transitions, i.e. solidification processes, have applications in data storage, development of novel thermoelectric materials, cooling of microelectronic substrates and air conditioning condensers. Standard analyses of solidification (Stefan problem) assume constant thermal properties of the solid and liquid sides. It is not known how these properties change across the spatial transition interface, though most studies report a discontinuity in the solid and liquid properties through the transition temperature [1]. When the phase transition releases enthalpy, recent research has shown if the phonon or electron transport time is of the same order of magnitude as the time scale of the atomic transformation, this increases the heat capacity of the solid material at temperatures near the phase transition temperature [2]. A fundamental understanding of the phase transition may help shed light on the molecular origins of supercooling and spontaneous nucleation, which will help with applications involving them. We report studies of supercooling and nucleation of sodium sulfate decahydrate, a salt hydrate which is of recent interest in thermal storage, and of a hydrogel-sodium sulfate complex which shows limited supercooling. We will also report the measurement of their thermal properties during the phase transition process. This will be done with a hot-wire setup which produces small temperature changes of the order of ~1 C.
crystallization, phase transformation, thermal con↗
Instrument for in situ hard x-ray nanobeam characterization during epitaxial crystallization and materials transformations
Solid-phase epitaxy (SPE) and other three-dimensional epitaxial crystallization processes pose challenging structural and chemical characterization problems. The concentration of defects, the spatial distribution of elastic strain, and the chemical state of ions each vary with nanoscale characteristic length scales and depend sensitively on the gas environment and elastic boundary conditions during growth. The lateral or three-dimensional propagation of crystalline interfaces in SPE has nanoscale or submicrometer characteristic distances during typical crystallization times. Here, an in situ synchrotron hard x-ray instrument allows these features to be studied during deposition and crystallization using diffraction, resonant scattering, nanobeam and coherent diffraction imaging, and reflectivity. The instrument incorporates a compact deposition system allowing the use of short-working-distance x-ray focusing optics. Layers are deposited using radio-frequency magnetron sputtering and evaporation sources. The deposition system provides control of the gas atmosphere and sample temperature. The sample is positioned using a stable mechanical design to minimize vibration and drift and employs precise translation stages to enable nanobeam experiments. Results of in situ x-ray characterization of the amorphous thin film deposition process for a SrTiO 3 /BaTiO 3 multilayer illustrate implementation of this instrument.
47 OTHER INSTRUMENTATION↗
On de Sitter spacetime and string theory
We review various aspects of de Sitter spacetime in string theory: its status as an Effective Field Theory spacetime solution, its relation to the vacuum energy problem in string theory, its (global) holographic definition in terms of two entangled and noncanonical conformal field theories as well as a realization of a realistic de Sitter universe endowed with the observed visible matter and the necessary dark sector in order to reproduce the realistic cosmological structure. In particular, based on the new insight regarding the cosmological constant problem in string theory, we argue that in a doubled, [Formula: see text]-duality-symmetric, phase-space-like and noncommutative generalized-geometric formulation, string theory can naturally lead to a small and positive cosmological constant that is radiatively stable and technically natural. Such a formulation is fundamentally based on a quantum spacetime, but in an effective spacetime description of this general formulation of string theory, the curvature of the dual spacetime is the cosmological constant of the observed spacetime, while the size of the dual spacetime is the gravitational constant of the same observed spacetime. Also, the three scales associated with intrinsic noncommutativity of string theory, the cosmological constant scale, the Planck scale as well as the Higgs scale, can be arranged to satisfy various seesaw-like formulae. Along the way, we show that these new features of string theory can be implemented in a particular deformation of cosmic-string-like models.
Astronomy & Astrophysics↗
On the inevitable lightness of vacuum
In this essay, we present a new understanding of the cosmological constant problem, built upon the realization that the vacuum energy density can be expressed in terms of a phase space volume. We introduce a UV-IR regularization which implies a relationship between the vacuum energy and entropy. Combining this insight with the holographic bound on entropy then yields a bound on the cosmological constant consistent with observations. It follows that the universe is large, and the cosmological constant is naturally small, because the universe is filled with a large number of degrees of freedom.
Astronomy & Astrophysics↗
Field Emission Analysis in SRF Cavities for PIP-II Using GEANT4
Field emission (FE) remains a significant hurdle for achieving optimal performance and reliability in superconducting radiofrequency (SRF) cavities used in accelerator cryomodules. A thorough understanding of the generation and propagation of FE-induced radiation is therefore essential to mitigate this problem. The absence of standardized measurement protocols further complicates the comparison of radiation data across different testing phases and facilities. This highlights the need for a precise quantitative method to diagnose and analyze FE-induced radiation. Such efforts could prove beneficial for improving cavity preparation and cleanroom assembly techniques during the prototype and production stages of Fermilab's Proton Improvement Plan-II (PIP-II) project. This study presents the initial steps of detailed Geant4 simulations aimed at analyzing FE-induced radiation in the low-beta 650 MHz 5-cell elliptical (LB650) cavity. Our goal is to combine these results with radiation diagnostics to enhance diagnostic accuracy and optimize detector positioning. This integrated approach ultimately aims to improve the preparation, assembly, and testing procedures for PIP-II SRF cavities, ensuring the delivery of FE-free cryomodules.
Wijethunga, Sajini A.K. [Fermilab] (ORCID:00000002↗
Field Emission Analysis in SRF Cavities for PIP-II Using GEANT4
Field emission (FE) remains a significant hurdle for achieving optimal performance and reliability in super-conducting radiofrequency (SRF) cavities used in accelerator cryomodules. A thorough understanding of the generation and propagation of FE-induced radiation is therefore essential to mitigate this problem. The absence of standardized measurement protocols further complicates the comparison of radiation data across different testing phases and facilities. This highlights the need for a precise quantitative method to diagnose and analyze FE-induced radiation. Such efforts could prove beneficial for improving cavity preparation and cleanroom assembly techniques during the prototype and production stages of Fermilab's Proton Improvement Plan-II (PIP-II) project. This study presents the initial steps of detailed Geant4 simulations aimed at analyzing FE-induced radiation in the low-beta 650 MHz 5-cell elliptical (LB650) cavity. Our goal is to combine these results with radiation diagnostics to enhance diagnostic accuracy and optimize detector positioning. This integrated approach ultimately aims to improve the preparation, assembly, and testing procedures for PIP-II SRF cavities, ensuring the delivery of FE-free cryomodules.
Wijethunga, S. A.K. [Fermilab] (ORCID:000000028765↗
Floating Island International PHASE I FINAL TECHNICAL REPORT (Advancing the Development of Floating Solar-Powered Nanobubble Aeration Systems for Use with Floating Treatment Wetlands in Natural and Man-Made Waterbodies)
More and more freshwater lakes are suffering from algae blooms, which deprive water of oxygen and lead to widespread loss of aquatic life and production of dangerous toxins. When oxygen is lacking, methane is generated in the sediments as algae is decomposed; it has been calculated that more than half of global methane emissions come from nutrient-impaired freshwater systems (Beaulieu, 2021). Nutrients, mainly from agricultural run-off, feed algae blooms and are exacerbated by warming related to climate change. Artificial aeration is frequently used to restore oxygen to a waterbody. But diffuser aeration is inefficient and expensive, needs on-site grid power, and is failing to keep pace with the demands of water as it gets warmer with climate change. In the last five years, nanobubble aeration has been introduced into freshwater applications and shows promise for rapidly increasing dissolved oxygen effectively throughout the water column. Nanobubbles deliver oxygen in bubbles that have no buoyancy, so they stay in water longer and release their oxygen more fully, compared to large bubbles that rise and burst at the surface. The prospect of this new technology answering the deficiencies of diffuser aeration drove us to initiate the current project. During our Phase I period, we have successfully tested a nanobubble aeration system that can super-saturate oxygen levels. It is operated on solar power, and both the nanobubbler and solar array are mounted on a proprietary floating island platform, that also performs biological nutrient recycling. A rudimentary system was assembled and tested on a 6.5-acre research lake at our headquarters in Montana, where it was subjected to a summer drought that reduced water levels significantly, periods of severe cold in winter, and spring conditions that included heavy rainfall and violent thunderstorms. Our twice-weekly sampling throughout the project showed that dissolved oxygen levels rose rapidly and were maintained throughout winter and spring, well into June. The nanobubbler was able to run on solar power for long periods. Methane levels were tested periodically and found to decrease as oxygen increased. The nanobubbles appeared to have no adverse impact on fish or other aquatic life exposed to them. The stability of the installation survived the weather conditions. The many problems we encountered taught us what we need to improve in the next iteration. Towards the end of our Phase I, we were awarded a supplementary state grant that enabled us to acquire a new nanobubble system for testing that runs on DC, is extremely efficient and has few moving parts. We plan to team this with low-profile solar panels, lithium batteries and a controller that provides real-time data. The ultimate goal of this project is to commercialize an affordable and scalable lake management system that will oxygenate water from the surface down to the sludge. It will enliven fisheries, prevent toxic algae blooms and – most importantly for the fate of our planet - inhibit the production and release of methane from the sediments. We anticipate that as carbon credits expand to include methane, the cost of remediating waterbodies that produce methane will be offset. We firmly believe that this is a practical technology that works and will make a big difference when fully implemented.
14 SOLAR ENERGY↗
MFIX DEM Enhancement for Industry-Relevant Flows (Final Report)
The overall goal of this two-phase project is to implement performance improvements of the Multiphase Flow with Interphase Exchanges (MFIX) Discrete Element Model (DEM) code that enable a transformative shift for industrial use. Prior to this effort, the largest simulations performed using MFIX are O(10 7 ) particles. This falls short of the O(10 9 ) particle simulations that must be completed on a timescale of days or weeks (vs. months or years) to enable simulations with physically-relevant domain sizes to be incorporated into industrial design cycles within five years. This was accomplished by tailoring best-in-class practices to bear on the unique challenges posed by the MFIX-DEM algorithm and code base. Scientific simulations (e.g., in cosmology, turbulent combustion) routinely use massively parallel computing to update far more particles in short wall clock times. Results from Phase 1 (1.5 years in duration) indicated significant gains in speed were possible for a wide range of benchmark cases. Moreover, a survey sent to >35 companies indicates that the timing is ideal for such an enhanced tool, with >80% of the respondents indicating that DEM is already value-added or will be within the next 5 years, and >70% of the respondents indicating that improved speed is the top computational priority. In Phase 2 (3.5 years in duration), the two major barriers that hinder industry from effectively using multiphase Computational Fluid Dynamics (CFD) to cut costs and improve performance, namely computational overhead and confidence in predictions, continued to be addressed. Regarding the former, the results from Phase 1 to guide the effort, with enhancements focused on an improved time-stepping algorithm and particle sorting. Four target problems of 1 billion particles each and increasing complexity were identified: homogeneous cooling, tumbler with continuous particle size distribution, discharge from a rectangular hopper and a cylindrical riser. Each of these were successfully simulated for relevant time scales (on order of seconds) using less than 24 hours of wall clock time. These represent the first 1-billion particle DEM simulations performed with MFIX, namely using the MFIX-Exa code. This code is currently under development at NETL in collaboration with Lawrence Berkeley National Laboratory. Regarding the second barrier on predictive uncertainty, experiments from Phase 1 (interacting nozzles - hydrodynamics only) and Phase 2 (very small-scale segregation experiments) were used to demonstrate the ability of two simplified approaches to uncertainty quantification (UQ). By limiting the number of particles, UQ based on the simplified treatment was compared to standard UQ, which was shown to have much higher computational demands. Experiments were also performed on a pilot-scale stripper unit to provide validation data for future CFD-DEM simulations and UQ.
20 FOSSIL-FUELED POWER PLANTS↗