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NASA NTRS2004

Adjoint Algorithm for CAD-Based Shape Optimization Using a Cartesian Method

Adjoint solutions of the governing flow equations are becoming increasingly important for the development of efficient analysis and optimization algorithms. A well-known use of the adjoint method is gradient-based shape optimization. Given an objective function that defines some measure of performance, such as the lift and drag functionals, its gradient is computed at a cost that is essentially independent of the number of design variables (geometric parameters that control the shape). More recently, emerging adjoint applications focus on the analysis problem, where the adjoint solution is used to drive mesh adaptation, as well as to provide estimates of functional error bounds and corrections. The attractive feature of this approach is that the mesh-adaptation procedure targets a specific functional, thereby localizing the mesh refinement and reducing computational cost. Our focus is on the development of adjoint-based optimization techniques for a Cartesian method with embedded boundaries.12 In contrast t o implementations on structured and unstructured grids, Cartesian methods decouple the surface discretization from the volume mesh. This feature makes Cartesian methods well suited for the automated analysis of complex geometry problems, and consequently a promising approach to aerodynamic optimization. Melvin et developed an adjoint formulation for the TRANAIR code, which is based on the full-potential equation with viscous corrections. More recently, Dadone and Grossman presented an adjoint formulation for the Euler equations. In both approaches, a boundary condition is introduced to approximate the effects of the evolving surface shape that results in accurate gradient computation. Central to automated shape optimization algorithms is the issue of geometry modeling and control. The need to optimize complex, "real-life" geometry provides a strong incentive for the use of parametric-CAD systems within the optimization procedure. In previous work, we presented an effective optimization framework that incorporates a direct-CAD interface. In this work, we enhance the capabilities of this framework with efficient gradient computations using the discrete adjoint method. We present details of the adjoint numerical implementation, which reuses the domain decomposition, multigrid, and time-marching schemes of the flow solver. Furthermore, we explain and demonstrate the use of CAD in conjunction with the Cartesian adjoint approach. The final paper will contain a number of complex geometry, industrially relevant examples with many design variables to demonstrate the effectiveness of the adjoint method on Cartesian meshes.

Nemec, Marian↗

NASA NTRS1986

Further development of an improved altimeter wind speed algorithm

A previous altimeter wind speed retrieval algorithm was developed on the basis of wind speeds in the limited range from about 4 to 14 m/s. In this paper, a new approach which gives a wind speed model function applicable over the range 0 to 21 m/s is used. The method is based on comparing 50 km along-track averages of the altimeter normalized radar cross section measurements with neighboring off-nadir scatterometer wind speed measurements. The scatterometer winds are constructed from 100 km binned measurements of radar cross section and are located approximately 200 km from the satellite subtrack. The new model function agrees very well with earlier versions up to wind speeds of 14 m/s, but differs significantly at higher wind speeds. The relevance of these results to the Geosat altimeter launched in March 1985 is discussed.

Chelton, Dudley B.↗

NASA NTRS2011

Distributed Monitoring of the R(sup 2) Statistic for Linear Regression

The problem of monitoring a multivariate linear regression model is relevant in studying the evolving relationship between a set of input variables (features) and one or more dependent target variables. This problem becomes challenging for large scale data in a distributed computing environment when only a subset of instances is available at individual nodes and the local data changes frequently. Data centralization and periodic model recomputation can add high overhead to tasks like anomaly detection in such dynamic settings. Therefore, the goal is to develop techniques for monitoring and updating the model over the union of all nodes data in a communication-efficient fashion. Correctness guarantees on such techniques are also often highly desirable, especially in safety-critical application scenarios. In this paper we develop DReMo a distributed algorithm with very low resource overhead, for monitoring the quality of a regression model in terms of its coefficient of determination (R2 statistic). When the nodes collectively determine that R2 has dropped below a fixed threshold, the linear regression model is recomputed via a network-wide convergecast and the updated model is broadcast back to all nodes. We show empirically, using both synthetic and real data, that our proposed method is highly communication-efficient and scalable, and also provide theoretical guarantees on correctness.

Bhaduri, Kanishka↗

DOE OSTI2025

Dynamical dark energy from lattice quantum gravity

We study the behavior of the vacuum in Euclidean dynamical triangulations (EDT). Algorithmic improvements and better lattice spacing determinations allow us to test the properties of the emergent de Sitter geometries of our simulations to higher precision than previously possible. Although the agreement with de Sitter is good, the improved precision reveals deviations that can be interpreted as nontrivial vacuum dynamics, well described by a cosmological constant that runs with scale. The simulations show that the dominant running is quadratic and that the scale can be identified with the Hubble rate. Several key cross-checks support this picture, including consistent results across multiple lattice spacings and the fact that the null energy condition is not violated. The parameters of the running are fully determined by simulations, enabling predictions when extrapolated to the scales relevant for our Universe. This leads to a model for dark energy that is compatible with current observations, but which predicts deviations from the Standard Model of cosmology at the 𝒪⁡(10 −3 ) level in observables that could be tested with future improvements in precision measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Characterization and Quantification of Radiation-Induced Clusters/Precipitates in RPV Steels Using STEM-EDS and Machine Learning

Over the operational lifespan of a nuclear reactor, reactor pressure vessel (RPV) steels are subjected to significant neutron irradiation, resulting in complex microstructural changes and the consequent degradation of mechanical properties. Various physically motivated correlation models have been developed to predict neutron irradiation-induced embrittlement of RPVs under different irradiation conditions. However, the efficient and accurate characterizations and quantification of radiation-induced clusters in RPVs are still challenging, which will affect the precision of the predictive models for embrittlement of RPV components. In the DOE Visiting Faculty Program (VFP) research work at Oak Ridge National Lab (ORNL), I integrate machine learning to aid Scanning Transmission Electron Microscopy – Energy Dispersive X-ray Spectroscopy (STEM-EDS) analyses, which improve the characterization and quantification of radiation-induced clusters in RPV steels, thereby enabling more accurate predictions of material behavior under irradiation. The surveillance base- and welded- RPV steels were annealed at various temperatures of 340 °C, 450 °C and 500 °C for up to 168 hours, respectively. Afterwards, I have characterized radiation-induced clusters using advanced STEM-EDS techniques and subsequently applying machine learning algorithms to analyze and refine STEM-EDS datasets, enhancing the quantification of clusters compositions and distributions. In the end, an efficient workflow for integrating STEM-EDS data analysis with machine learning to address challenges including noise reduction has been developed. The completion of this VFP work will support bridge critical gaps in the accurate quantification of radiation-induced clusters in RPV steels using STEM-EDS and support the development of more precise models for predicting RPV embrittlement in the Light Water Reactor Sustainability program supported by Department of Energy and enhancing the collaboration between ORNL and Alred University. The outcome of the VFP project will leverage a few research papers submission to peer-reviewed journals in the relevant scientific field and a few oral presentations at national and international conferences.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRSDate not supplied

RadLab Platform: Investigating Space Radiation

The RadLab Project, initiated by the Open Science Data Repository (OSDR) for Space Biology at NASA Ames Research Center (osdr.nasa.gov), aims to be an ongoing compilation of radiation data relevant to human space flight. Sponsored by the NASA Human Research Program, RadLab serves as the latest database in this domain. RadLab is intended to serve the needs of both the space radiation detector and space radiation biology communities. The RadLab architecture is being designed to accommodate data both from low Earth orbit (LEO) and beyond low Earth orbit (BLEO). Our long-term vision entails the establishment of a sustainable database receiving continuous updates through APIs connecting to other databases, as well as individual investigator contributions via a RadLab submission portal, modeled on the OSDR (https://osdr.nasa.gov/bio/submission-sso-login.html). In addition to serving as a resource for space biologists and space radiation physicists, such a database would facilitate the deployment of AI algorithms to study the impact of location in space and within spacecraft on the ambient space radiation field. The ultimate goal is to develop predictive dosimetry algorithms for future BLEO missions.

Sylvain V Costes↗

NASA NTRS1988

Spaceborne meteorological radar studies

Various radar designs and methods are studied for the estimation of rainfall parameters from space. An immediate goal is to support the development of the spaceborne radar that has been proposed for the Tropical Rain Measuring Mission (TRMM). The effort is divided into two activities: a cooperative airborne rain measuring experiment with the Radio Research Laboratory of Japan (RRL), and the modelling of spaceborne weather radars. An airborne rain measuring experiment was conducted at Wallops Flight Facility in 1985 to 1986 using the dual-wavelength radar/radiometer developed by RRL. The data are presently being used to test a number of methods that are relevant to spaceborne weather radars. An example is shown of path-averaged rain rates as estimated from three methods: the standard reflectivity rain rate method (Z-R), a dual-wavelength method, and a surface reference method. The results from the experiment shows for the first time the feasibility of using attenuation methods from space. The purposes of the modelling are twofold: to understand in a quantitative manner the relationships between a particular radar design and its capability for estimating precipitation parameters and to help devise and test new methods. The models are being used to study the impact of various TRMM radar designs on the accuracy of rain rate estimation as well as to test the performance of range-profiling algorithms, the mirror-image method, and some recently devised graphical methods for the estimation of the drop size distribution.

Meneghini, R.↗

NASA NTRS2003

Numerical Models of Human Circulatory System under Altered Gravity: Brain Circulation

A computational fluid dynamics (CFD) approach is presented to model the blood flow through the human circulatory system under altered gravity conditions. Models required for CFD simulation relevant to major hemodynamic issues are introduced such as non-Newtonian flow models governed by red blood cells, a model for arterial wall motion due to fluid-wall interactions, a vascular bed model for outflow boundary conditions, and a model for auto-regulation mechanism. The three-dimensional unsteady incompressible Navier-Stokes equations coupled with these models are solved iteratively using the pseudocompressibility method and dual time stepping. Moving wall boundary conditions from the first-order fluid-wall interaction model are used to study the influence of arterial wall distensibility on flow patterns and wall shear stresses during the heart pulse. A vascular bed modeling utilizing the analogy with electric circuits is coupled with an auto-regulation algorithm for multiple outflow boundaries. For the treatment of complex geometry, a chimera overset grid technique is adopted to obtain connectivity between arterial branches. For code validation, computed results are compared with experimental data for steady and unsteady non-Newtonian flows. Good agreement is obtained for both cases. In sin-type Gravity Benchmark Problems, gravity source terms are added to the Navier-Stokes equations to study the effect of gravitational variation on the human circulatory system. This computational approach is then applied to localized blood flows through a realistic carotid bifurcation and two Circle of Willis models, one using an idealized geometry and the other model using an anatomical data set. A three- dimensional anatomical Circle of Willis configuration is reconstructed from human-specific magnetic resonance images using an image segmentation method. The blood flow through these Circle of Willis models is simulated to provide means for studying gravitational effects on the brain circulation under auto-regulation.

Kim, Chang Sung↗

DOE OSTI2024

Field Validation of Cloud Properties Sensor Field Campaign Report

The purpose of this campaign is to deploy Aerodyne Research Inc.’s extended wavelength cloud optical properties sensor (TWST-EN) in an operationally relevant environment with co-located, validated sensors. The Atmospheric Radiation Measurement (ARM) user facility’s Southern Great Plains (SGP) observatory is ideal for this deployment because of the variety of operational sensors that can measure some of the same cloud properties using different modalities. While cloud property sensors have long existed, they tend to be costly to produce and maintain. Our sensor measures absolute spectral radiance in the two bands and will retrieve cloud optical depth (COD), droplet effective radius, and thermodynamic phase. Our prototype is built predominantly from off-the-shelf components and uses uncooled spectrometers. A lower-cost, easy-to-use sensor such as this could allow deployment at many more sites for greater spatial coverage. Analysis and retrieval algorithm development using the data from this deployment has been a central technical objective of our U.S. Department of Energy Small Business Innovative Research (SBIR) Phase 2 contract (DE-SC0020473: Low-Cost Shortwave Spectroradiometer for Retrieval of Cloud Properties).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Dynamic Cooling on Contemporary Quantum Computers

We study the problem of dynamic cooling whereby a target qubit is cooled at the expense of heating up N − 1 further identical qubits by means of a global unitary operation. A standard back-of-the-envelope high-temperature estimate establishes that the target qubit temperature can be dynamically cooled by at most a factor of 1 / N . Here we provide the exact expression for the minimum temperature to which the target qubit can be cooled and reveal that there is a crossover from the high initial temperature regime, where the scaling is 1 / N , to a low initial temperature regime, where a much faster scaling of 1 / N occurs. This slow, 1 / N scaling, which was relevant for early high-temperature NMR quantum computers, is the reason dynamic cooling was dismissed as ineffectual around 20 years ago; the fact that current low-temperature quantum computers fall in the fast, 1 / N scaling regime, reinstates the appeal of dynamic cooling today. We further show that the associated work cost of cooling is exponentially more advantageous in the low-temperature regime. We discuss the implementation of dynamic cooling in terms of quantum circuits and examine the effects of hardware noise. We successfully demonstrate dynamic cooling in a three-qubit system on a real quantum processor. Since the circuit size grows quickly with N , scaling dynamic cooling to larger systems on noisy devices poses a challenge. We therefore propose a suboptimal cooling algorithm, whereby relinquishing a small amount of cooling capability results in a drastically reduced circuit complexity, greatly facilitating the implementation of dynamic cooling on near-future quantum computers. Published by the American Physical Society2024

Physics↗

NASA NTRS1984

Center of mass estimation in closed vortices - A verification in principle and practice

The problem of tracking closed mesoscale vortices using center of mass estimation techniques is studied. Three estimators are evaluated using data from a warm core Gulf Stream ring. The comparisons show that a method based on the intersection of perpendicular bisectors and one using a least-squares fit of a conic section perform comparably. The perpendicular bisector algorithm is used in conjunction with a Gaussian ring model and a star-shaped survey pattern to produce an expected error curve as a function of vortex translation, survey speed and vortex size. For typical ring parameters, center estimation is usually possible to within + or - 5 km. The feasibility of using differing data sets to construct a history of ring motion based on a coordinate system moving with the ring is also investigated. In this way, the validity of using satellite-derived data and drifter trajectories to estimate the center of mass of a mesoscale feature is assessed. The results of the analysis demonstrate that the location of the deeper structure of the ring and the surface expression are sufficiently well correlated to permit dynamically relevant calculations based on surface measurements. It is shown that satellite-derived data can be used to approximate the center of mass trajectory to within the error in the individual center estimates for the period analyzed. The Lagrangian-drifter-derived centers are offset from the center of mass trajectory in a manner consistent with kinematic arguments.

Hooker, S. B.↗

NASA NTRSDate not supplied

Towards A Better Measurement of eta-Earth and Beyond Via Modernizing the Kepler Pipeline: An Update

The measurement of the occurrence of rocky habitable-zone planets orbiting Sun-like stars (eta-Earth), is a fundamental quantity for guiding our search for habitable exoplanets. Despite being launched 15 years ago, NASA’s Kepler mission remains responsible for finding the majority of all known exoplanet candidates relevant to eta-Earth, ushering in a new era of exoplanet demographics studies and continuing to drive planet occurrence rate calculations. However, the paucity of detections of likely rocky planets in the habitable zones of their host stars remains a limiting factor for estimating eta-Earth. We describe our five-year project for modernizing the Kepler planet detection and vetting pipeline in order to produce a more complete and reliable exoplanet catalog, which will lead to more accurate and precise measurements of eta-Earth. First, we are currently porting the original Kepler pipeline code from MATLAB to Python. We will then describe new stellar catalogs based on Gaia and ground-based imaging data, and ways to improve the pipeline detection and vetting algorithms. We will provide an update on the current state of this work. When completed, we will use this new pipeline and catalog to calculate updated estimates of eta-Earth. The full, updated pipeline code in Python, as well as all our inputs and results, will be made available to the public for detailed exoplanet occurrence-rate and demographics studies.

kepler↗

DOE OSTI2025

Combining Observations and Models: A Review of the CARDAMOM Framework for Data‐Constrained Terrestrial Ecosystem Modeling

The rapid increase in the volume and variety of terrestrial biosphere observations (i.e., remote sensing data and in situ measurements) offers a unique opportunity to derive ecological insights, refine process‐based models, and improve forecasting for decision support. However, despite their potential, ecological observations have primarily been used to benchmark process‐based models, as many past and current models lack the capability to directly integrate observations and their associated uncertainties for parameterization. In contrast, data assimilation frameworks such as the CARbon DAta MOdel fraMework (CARDAMOM) and its suite of process‐based models, known as the Data Assimilation Linked Ecosystem Carbon Model (DALEC), are specifically designed for model‐data fusion. This review, motivated by a recent CARDAMOM community workshop, examines the development and applications of CARDAMOM, with an emphasis on its role in advancing ecosystem process understanding. CARDAMOM employs a Bayesian approach, using a Markov Chain Monte Carlo algorithm to enable data‐driven calibration of DALEC parameters and initial states (i.e., carbon pool sizes) through observation operators. CARDAMOM's unique ability to retrieve localized model process parameters from diverse datasets—ranging from in situ measurements to global satellite observations—makes it a highly flexible tool for analyzing spatially variable ecosystem responses to environmental change. However, assimilating these data also presents challenges, including data quality issues that propagate into model skill, as well as trade‐offs between model complexity, parameter equifinality, and predictive performance. We discuss potential solutions to these challenges, such as reducing parameter equifinality by incorporating new observations. This review also offers community recommendations for incorporating emerging datasets, integrating machine learning techniques, strengthening collaboration with remote sensing, field, and modeling communities, and expanding CARDAMOM's relevance for localized ecosystem monitoring and decision‐making. CARDAMOM enables a deep, mechanistic understanding of terrestrial ecosystem dynamics that cannot be achieved through empirical analyses of observational datasets or weakly constrained models alone.

Bayesian inference↗

NASA NTRSDate not supplied

Artemis I Orion IMU Flight Performance

The Orion flight software’s parity algorithm runs onboard to verify all three OIMUs (Orion Inertial Measurement Units) are sensing relatively uniform rate and acceleration and to quickly identify any unit which is in significant disagreement with the other two units. During the Artemis-I Wet Dress Rehearsal tests and Launch Countdowns, one of the three OIMUs regularly reported an anomalous parity signature for a brief period of time during sensor warm up. This paper will review this anomalous performance on the pad and review flight data with the intent to supplement the findings of the initial root cause investigation. Outside of this start up behavior, initial investigation into Artemis I flight data did not reveal any behavior of the OIMUs outside of preflight expectations. Flight data from any significant parity events and relevant IMU calibrations will be presented. A brief discussion of impacts to future Artemis mission operations strategy will be provided.

Robert Earl↗

NASA NTRS2000

A selective optical sensor based on [9]mercuracarborand-3, a new type of ionophore with a chloride complexing cavity

A highly selective optical sensor for chloride, based on the multidentate Lewis acid ionophore [9]mercuracarborand-3, is described herein. This sensor is constructed by embedding the mercuracarborand ionophore, a suitable pH-sensitive lipophilic dye, and lipophilic cationic sites in a plasticized polymeric membrane. The multiple complementary interactions offered by the preorganized complexing cavity of [9]mercuracarborand-3 is shown to control the anion selectivity pattern of the optical film. The film exhibits a significantly enhanced selectivity for chloride over a variety of lipophilic anions such as perchlorate, nitrate, salicylate, and thiocyanate. Furthermore, the optical selectivity coefficients obtained for chloride over other biologically relevant anions are shown to meet the selectivity requirements for the determination of chloride in physiological fluids, unlike previously reported chloride optical sensors. In addition, the optical film responds to chloride reversibly over a wide dynamic range (16 microM-136 mM) with fast response and recovery times.

NASA Discipline Environmental Health↗

NASA NTRS2005

Development of High Altitude UAV Weather Radars for Hurricane Research

A proposed effort within NASA called (ASHE) over the past few years was aimed at studying the genesis of tropical disturbances off the east coast of Africa. This effort was focused on using an instrumented Global Hawk UAV with high altitude (%Ok ft) and long duration (30 h) capability. While the Global Hawk availability remains uncertain, development of two relevant instruments, a Doppler radar (URAD - UAV Radar) and a backscatter lidar (CPL-UAV - Cloud Physics Lidar), are in progress. The radar to be discussed here is based on two previous high-altitude, autonomously operating radars on the NASA ER-2 aircraft, the ER-2 Doppler Radar (EDOP) at X-band (9.6 GHz), and the Cloud Radar System (CRS) at W- band (94 GHz). The nadir-pointing EDOP and CRS radars profile vertical reflectivity structure and vertical Doppler winds in precipitation and clouds, respectively. EDOP has flown in all of the CAMEX flight series to study hurricanes over storms such as Hurricanes Bonnie, Humberto, Georges, Erin, and TS Chantal. These radars were developed at Goddard over the last decade and have been used for satellite algorithm development and validation (TRMM and Cloudsat), and for hurricane and convective storm research. We describe here the development of URAD that will measure wind and reflectivity in hurricanes and other weather systems from a top down, high-altitude view. URAD for the Global Hawk consists of two subsystems both of which are at X-band (9.3-9.6 GHz) and Doppler: a nadir fixed-beam Doppler radar for vertical motion and precipitation measurement, and a Conical scanning radar for horizontal winds in cloud and at the surface, and precipitation structure. These radars are being designed with size, weight, and power consumption suitable for the Global Hawk and other UAV's. The nadir radar uses a magnetron transmitter and the scanning radar uses a TWT transmitter. With conical scanning of the radar at a 35" incidence angle over an ocean surface in the absence of precipitation, the surface return over a single 360 degree sweep over -25 h-diameter region provides information on the surface wind speed and direction within the scan circle. In precipitation regions, the conical scan with appropriate mapping and analysis provides the 3D structure of reflectivity beneath the plane and the horizontal winds. The use of conical scanning in hurricanes has recently been demonstrated for measuring inner core winds with the IWRAP system flying on the NOAA P3's. In this presentation, we provide a description of the URAD system hardware, status, and future plans. In addition to URAD, NASA SBIR activity is supporting a Phase I study by Remote Sensing Solutions and the University of Massachusetts for a dual-frequency IWRAP for a high altitude UAV that utilizes solid state transmitters at 14 and 35 GHz, the same frequencies that are planned for the radar on the Global Precipitation System satellite. This will be discussed elsewhere at the meeting.

Heymsfield, Gerald↗

NASA NTRS2013

RUSHMAPS: Real-Time Uploadable Spherical Harmonic Moment Analysis for Particle Spectrometers

RUSHMAPS is a new onboard data reduction scheme that gives real-time access to key science parameters (e.g. moments) of a class of heliophysics science and/or solar system exploration investigation that includes plasma particle spectrometers (PPS), but requires moments reporting (density, bulk-velocity, temperature, pressure, etc.) of higher-level quality, and tolerates a lowpass (variable quality) spectral representation of the corresponding particle velocity distributions, such that telemetry use is minimized. The proposed methodology trades access to the full-resolution velocity distribution data, saving on telemetry, for real-time access to both the moments and an adjustable-quality (increasing quality increases volume) spectral representation of distribution functions. Traditional onboard data storage and downlink bandwidth constraints severely limit PPS system functionality and drive cost, which, as a consequence, drives a limited data collection and lower angular energy and time resolution. This prototypical system exploit, using high-performance processing technology at GSFC (Goddard Space Flight Center), uses a SpaceCube and/or Maestro-type platform for processing. These processing platforms are currently being used on the International Space Station as a technology demonstration, and work is currently ongoing in a new onboard computation system for the Earth Science missions, but they have never been implemented in heliospheric science or solar system exploration missions. Preliminary analysis confirms that the targeted processor platforms possess the processing resources required for realtime application of these algorithms to the spectrometer data. SpaceCube platforms demonstrate that the target architecture possesses the sort of compact, low-mass/power, radiation-tolerant characteristics needed for flight. These high-performing hybrid systems embed unprecedented amounts of onboard processing power in the CPU (central processing unit), FPGAs (field programmable gate arrays), and DSP (digital signal processing) elements. The fundamental computational algorithm de constructs 3D velocity distributions in terms of spherical harmonic spectral coefficients (which are analogous to a Fourier sine-cosine decomposition), but uses instead spherical harmonics Legendre polynomial orthogonal functions as a basis for the expansion, portraying each 2D angular distribution at every energy or, geometrically, spherical speed-shell swept by the particle spectrometer. Optionally, these spherical harmonic spectral coefficients may be telemetered to the ground. These will provide a smoothed description of the velocity distribution function whose quality will depend on the number of coefficients determined. Successfully implemented on the GSFC-developed processor, the capability to integrate the proposed methodology with both heritage and anticipated future plasma particle spectrometer designs is demonstrated (with sufficiently detailed design analysis to advance TRL) to show specific science relevancy with future HSD (Heliophysics Science Division) solar-interplanetary, planetary missions, sounding rockets and/or CubeSat missions.

Figueroa-Vinas, Adolfo↗

DOE OSTI2024

Kekulé valence bond order in the honeycomb lattice optical Su-Schrieffer-Heeger model and its relevance to graphene

We perform sign-problem-free determinant quantum Monte Carlo simulations of the optical Su- Schrieffer-Heeger model on a half-filled honeycomb lattice. In particular, we investigate the model’s semi-metal (SM) to Kekulé Valence Bond Solid (KVBS) phase transition at zero and finite temper- atures as a function of phonon energy and interaction strength. Using hybrid Monte Carlo sampling methods we can simulate the model near the adiabatic regime, allowing us to access regions of parameter space relevant to graphene. Our simulations suggest that the SM-KVBS transition is weakly first-order at all temperatures, with graphene situated close to the phase boundary in the SM region of the phase diagram. Furthermore, our results highlight the important role bond-stretching phonon modes play in the formation of KVBS order in strained graphene-derived systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗