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NASA NTRS2004

An Adjoint-Based Analysis of the Sampling Footprints of Tall Tower, Aircraft and Potential Future Lidar Observations of CO2

A detailed mechanistic understanding of the sources and sinks of CO2 will be required to reliably predict future CO2 levels and climate. A commonly used technique for deriving information about CO2 exchange with surface reservoirs is to solve an 'inverse problem', where CO2 observations are used with an atmospheric transport model to find the optimal distribution of sources and sinks. Synthesis inversion methods are powerful tools for addressing this question, but the results are disturbingly sensitive to the details of the calculation. Studies done using different atmospheric transport models and combinations of surface station data have produced substantially different distributions of surface fluxes. Adjoint methods are now being developed that will more effectively incorporate diverse datasets in estimates of surface fluxes of CO2. In an adjoint framework, it will be possible to combine CO2 concentration data from longterm surface and aircraft monitoring stations with data from intensive field campaigns and with proposed future satellite observations. We have recently developed an adjoint for the GSFC 3-D Parameterized Chemistry and Transport Model (PCTM). Here, we will present results from a PCTM Adjoint study comparing the sampling footprints of tall tower, aircraft and potential future lidar observations of CO2. The vertical resolution and extent of the profiles and the observation frequency will be considered for several sites in North America.

Andrews, Arlyn↗

NASA NTRS2006

Adjoint Method and Predictive Control for 1-D Flow in NASA Ames 11-Foot Transonic Wind Tunnel

This paper describes a modeling method and a new optimal control approach to investigate a Mach number control problem for the NASA Ames 11-Foot Transonic Wind Tunnel. The flow in the wind tunnel is modeled by the 1-D unsteady Euler equations whose boundary conditions prescribe a controlling action by a compressor. The boundary control inputs to the compressor are in turn controlled by a drive motor system and an inlet guide vane system whose dynamics are modeled by ordinary differential equations. The resulting Euler equations are thus coupled to the ordinary differential equations via the boundary conditions. Optimality conditions are established by an adjoint method and are used to develop a model predictive linear-quadratic optimal control for regulating the Mach number due to a test model disturbance during a continuous pitch

Nguyen, Nhan↗

DOE OSTI2024

Adjoint Waveform Tomography for Crustal and Upper Mantle Structure of the Middle East and Southwest Asia for Improved Waveform Simulations Using Openly Available Broadband Data

Here we present a new model of radially anisotropic seismic wavespeeds for the crust and upper mantle of a broad region of the Middle East and Southwest Asia (MESWA) derived from adjoint waveform tomography. The new model enables fully 3D simulations of complete three-component waveforms and provides improved fits that were not possible with previous models. We inverted over 32,000 waveforms from 192 earthquakes recorded by over 1000 openly available broadband seismic stations from permanent and temporary networks in the region with highly uneven coverage. Inversion iterations proceeded from the period band 50–100 s in six stages and 54 total iterations reducing the minimum period to 30 s. Our final model, MESWA, improves waveform fits compared to the starting and other models for both the data used in the inversion and an independent validation set of 66 events. Restitution tests indicate that the model resolves features in the central part of the model to depths of about 150 km. The new model reveals tectonic features imaged by other studies and methods but in a new holistic model of anisotropic shear and compressional wavespeeds (V S and V P , respectively) covering a larger domain with smaller scale length and amplified features. Examples include low crustal V S in the Tethyan belt and low mantle VS following divergent (Gulf of Aden, Red Sea) and transform (Dead Sea fault) margins of the Arabian plate. Low V S is imaged below Cenozoic volcanic centers of the Mecca–Madina–Nafud Line, Arabian Peninsula, and the Türkiye–Iran border region. Elevated V S tracks Makran subduction under southeast Iran with near vertical dip. MESWA could be used as a starting model for further improvements, say, using waveforms from in-country seismic networks that are not currently openly available and/or smaller-scale studies targeting a shorter period. The model could be used to improve earthquake hazard studies and nuclear explosion monitoring.

58 GEOSCIENCES↗

DOE OSTI2022

Differential methods for assessing sensitivity in biological models

Differential sensitivity analysis is indispensable in fitting parameters, understanding uncertainty, and forecasting the results of both thought and lab experiments. Although there are many methods currently available for performing differential sensitivity analysis of biological models, it can be difficult to determine which method is best suited for a particular model. In this paper, we explain a variety of differential sensitivity methods and assess their value in some typical biological models. First, we explain the mathematical basis for three numerical methods: adjoint sensitivity analysis, complex perturbation sensitivity analysis, and forward mode sensitivity analysis. We then carry out four instructive case studies. (a) The CARRGO model for tumor-immune interaction highlights the additional information that differential sensitivity analysis provides beyond traditional naive sensitivity methods, (b) the deterministic SIR model demonstrates the value of using second-order sensitivity in refining model predictions, (c) the stochastic SIR model shows how differential sensitivity can be attacked in stochastic modeling, and (d) a discrete birth-death-migration model illustrates how the complex perturbation method of differential sensitivity can be generalized to a broader range of biological models. Finally, we compare the speed, accuracy, and ease of use of these methods. We find that forward mode automatic differentiation has the quickest computational time, while the complex perturbation method is the simplest to implement and the most generalizable.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

More about the lattice Hamiltonian for Adjoint QCD 2

In our earlier work [1], we introduced a lattice Hamiltonian for Adjoint QCD 2 using staggered Majorana fermions. We found the gauge invariant space of states explicitly for the gauge group SU(2) and used them for numerical calculations of observables, such as the spectrum and the expectation value of the fermion bilinear. In this paper, we carry out a more in-depth study of our lattice model, extending it to any compact and simply-connected gauge group G. We show how to find the gauge invariant space of states and use it to study various observables. We also use the lattice model to calculate the mixed ’t Hooft anomalies of Adjoint QCD 2 for arbitrary G. We show that the matrix elements of the lattice Hamiltonian can be expressed in terms of the Wigner 6j-symbols of G. For G = SU(3), we perform exact diagonalization for lattices of up to six sites and study the low-lying spectrum, the fermion bilinear condensate, and the string tension. We also show how to write the lattice strong coupling expansion for ground state energies and operator expectation values in terms of the Wigner 6j-symbols. For SU(3) we carry this out explicitly and find good agreement with the exact diagonalizations, and for SU(4) we give expansions that can be compared with future numerical studies.

confinement↗

DOE OSTI2026

Directional dependence of equilibrated TLD-400 chips in multiple radiation fields

Fielding of thermoluminescent dosimeters (TLDs) for measurement of photon radiation dose in experiments is the standard practice for γ-irradiation facilities, pulsed power x-ray facilities, and reactor facilities at Sandia National Laboratories (SNL). Due to the high-dose experimental conditions and the mixed ( 1 n, γ) fields in these facilities, SNL radiation metrologists have historically used CaF 2 :Mn TLDs (also known as TLD-400). Recent inquiries to the radiation metrology staff have raised concerns that the aluminum-equilibrated TLD-400 chips may exhibit a directionally dependent response. The metrologists were asked whether the dose measured by the chip may be impacted by the angle of incidence on the equilibrated TLD. To provide a thorough answer to this query, a set of adjoint Monte Carlo radiation transport calculations was performed for three different equilibrated TLDs as well as bare TLD chips using the Integrated Tiger Series (ITS) code. The key feature of the adjoint calculations performed in this study is that each photon escaping the modeled geometry was tallied into angular bins to provide information on both the energy and angular dependence of the equilibrated chip. After the adjoint Monte Carlo calculations were completed, the resulting energy-dependent response function for each angular bin was convolved with multiple photon energy spectra representing various radiation facilities at SNL. The radiation facilities selected for analysis span a range of photon energies from approximately 1 keV up to approximately 20 MeV. Thus, the presented results are applicable to a wide variety of radiation facilities around the world. Although the bare TLD-400 chip was expected to display the largest variation due to the photon angle of impact on the dosimeter, the dosimeter with the thinnest aluminum equilibrator (SNL thin equilibrated TLD-400) was determined to have the biggest differential between the impact angle with the maximum dose ( D max ) and the impact angle with the minimum dose ( D min ). However, the SNL normal equilibrated TLD-400 chip demonstrated a dramatic reduction in that differential between maximum and minimum dose angles. The reduction in this differential is one of the dominant factors in experimenters’ choice to field these dosimeters at SNL radiation facilities. The results from the PNNL (Hanford) energy-flattening field capsule are consistent with the previous publications. The differential dose responses due to the photon impact angle indicate that experimenters should strive to field their TLD-400 dosimeters in a consistent manner to avoid additional uncertainty in the measurements based on dosimeter orientation.

Adjoint radiation transport↗

NASA NTRS2019

Assessing the Impact of Observations in a Multi-Year Reanalysis (MERRA-2)

Operational and quasi-operational weather prediction centers have been routinely assessing the contribution from various observing systems to reducing errors in short-range forecasts for a number of years now. The original technique, Forecast Sensitivity-based Observation Impact (FSOI), involves definition of a forecast error measure and evaluation of sensitivities with respect to changes in the observations that require adjoint operators of both the underlying tangent linear model and corresponding analysis technique. The present work applies FSOI to reanalysis and aims at providing an expanded view of the contribution of various observing systems over nearly 40 years of assimilation. Specifically, this study uses MERRA-2 given that its supporting software includes all ingredients necessary to calculate FSOI. Part of this work shows how the quality of forecasts improves over the course of the reanalysis, and examines forecast sensitivities relevant to FSOI. The assessment here finds, for example, that: conventional observations are a major player in reducing forecast error throughout the 40 years of reanalysis, even when their volume reduces from 45\% in the earlier periods to about 5% in the modern era; satellite radiances, especially microwave instruments are major contributors to error reduction from the early single platform TIROS-N days to the current multi-platform scenario, though their fractional contribution reduces slightly from the early 2000's onward after the increased availability of wind observation from aircraft and atmospheric motion vectors, and the introduction of GPSRO; infrared instruments play a secondary role to microwave but are significant still, with the peculiar result of fractional impacts contribution from modern hyperspectral instruments being roughly similar to those from early infrared instruments. The dependence of results on the chosen error measure is emphasized throughout.

Todling, Ricardo↗

NASA NTRS2019

Assessing the Impact of Observations in a Multi-Year Reanalysis

Operational and quasi-operational weather prediction centers have been routinely assessing the contribution from various observing systems to reducing errors in short-range forecasts for a number of years now. The original technique, Forecast Sensitivity Observation Impact (FSOI), involves definition of a forecast error measure and evaluation of sensitivities with respect to changes in the observing system that require adjoint operators of both the underlying tangent linear model and corresponding analysis technique. The present work applies FSOI to Reanalysis and aims at providing an expanded view of the contribution of various observing systems over nearly 40 years of assimilation. Specifically, this study uses MERRA-2 given that its supporting software includes all ingredients necessary to calculate FSOI. Part of this work shows how the quality of forecasts improves over the course of the reanalysis, and examines forecast sensitivities relevant to FSOI. The assessment here finds, for example, that: conventional observations are a major player in reducing forecast error throughout the 40 years of reanalysis, even when their volume reduces from 45% in the earlier periods to about 5% in the modern era; satellite radiances, especially microwave instruments are major contributors to error reduction from the early single platform TIROS-N days to the current multi-platform scenario; infrared instruments play a secondary role to microwave but are significant still, with the peculiar result of fractional impacts contribution from modern hyperspectral instruments being roughly similar to those from early infrared instruments. The dependence of results on the chosen error measure is emphasized throughout.

Fabio L R Diniz↗

DOE OSTI2022

Dynamic Learning of Correlation Potentials for a Time-Dependent Kohn-Sham System

We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension. We start from a low-dimensional two-electron system for which we can numerically solve the time-dependent Schr¨odinger equation; this yields electron densities suitable for training models of the correlation potential. We frame the learning problem as one of optimizing a least-squares objective subject to the constraint that the dynamics obey the TDKS equation. Applying adjoints, we develop efficient methods to compute gradients and thereby learn models of the correlation potential. Our results show that it is possible to learn values of the correlation potential such that the resulting electron densities match ground truth densities. We also show how to learn correlation potential functionals with memory, demonstrating one such model that yields reasonable results for trajectories outside the training set.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Shear and bulk viscosity for a pure glue theory using an effective matrix model

At nonzero temperatures, the deconfining phase transition can be analyzed using an effective matrix model to characterize the change in holonomy. The model includes gluons and two-dimensional ghost fields in the adjoint representation, or “teens.” As ghosts, the teen fields are responsible for the decrease of the pressure as 𝑇 →𝑇 𝑑 , with 𝑇 𝑑 the transition temperature for deconfinement. Using the solution of this matrix model for a large number of colors, the parameters of the teen fields are adjusted so that the expectation value of the Polyakov loop is close to the values from the lattice. The shear, 𝜂, and bulk, 𝜁, viscosities are computed at nonzero holonomy to leading logarithmic order in weak coupling. In the pure glue theory, the value of the Polyakov loop is relatively large in the deconfined phase, ≈1/2 at 𝑇 𝑑 . Consequently, if 𝑠 is the entropy density, while 𝜂/𝑠 decreases as 𝑇 →𝑇 𝑑 , it is still well above the conformal bound. In contrast, 𝜁/𝑠 is largest at 𝑇 𝑑 , comparable to 𝜂/𝑠, then falls off rapidly with increasing temperature and is negligible by ∼2⁢𝑇 𝑑 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1998

Aerodynamic Design Optimization on Unstructured Meshes Using the Navier-Stokes Equations

A discrete adjoint method is developed and demonstrated for aerodynamic design optimization on unstructured grids. The governing equations are the three-dimensional Reynolds-averaged Navier-Stokes equations coupled with a one-equation turbulence model. A discussion of the numerical implementation of the flow and adjoint equations is presented. Both compressible and incompressible solvers are differentiated and the accuracy of the sensitivity derivatives is verified by comparing with gradients obtained using finite differences. Several simplifying approximations to the complete linearization of the residual are also presented, and the resulting accuracy of the derivatives is examined. Demonstration optimizations for both compressible and incompressible flows are given.

Nielsen, Eric J.↗

DOE OSTI2025

An efficient surrogate model of secondary electron formation and evolution

This work extends the adjoint-deep learning framework for runaway electron (RE) evolution, developed by McDevitt et al. [Phys. Plasmas 32, 042503 (2025)], to account for large-angle collisions. By incorporating large-angle collisions, the framework allows the avalanche of REs to be captured, an essential component of RE dynamics. This extension is accomplished by using a Rosenbluth–Putvinski approximation to estimate the distribution of secondary electrons generated by large-angle collisions. By evolving both the primary and multiple generations of secondary electrons, the present formulation can capture both the detailed temporal evolution of a RE population beginning from an arbitrary initial momentum space distribution, along with providing approximations to the saturated growth and decay rates of the RE population. Predictions of the adjoint-deep learning framework are verified against a traditional RE solver, with good agreement present across a broad range of parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Training material models using gradient descent algorithms

High temperature design requires accurate constitutive models to describe material inelastic deformation and failure behavior. Oftentimes, calibrating accurate models devolves into the problem of fitting the model parameters against experimental test data. Here, we present the pyopmat package, an open source framework for calibrating constitutive models against experiment data subjected to various loading conditions using machine learning techniques. The package calculates the exact gradient of the model response with respect to the parameters using a combination of automatic differentiation and the adjoint method. Given this exact gradient, we compare the performance of several gradient-based optimization techniques in fitting realistic constitutive models against data. Here, we demonstrate the efficiency and accuracy of our package through example problems using both synthetic data, generated using known parameter sets, under monotonic and cyclic loading conditions and also with an example applying the techniques developed here to actual high temperature creep-fatigue test data.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Earth System Reanalysis in Support of Climate Model Improvements

Recent climate model developments, established through increased model resolution, have led to substantial improvements in model simulations of the time-evolving, coupled Earth system and its subcomponents. However, regardless of resolution, climate models will always produce climate features and variability that differ from the real world and will be prone to biases. This is due to many remaining uncertainties, such as in parametric and structural model uncertainty, in the initial conditions prescribed, and in the prescribed (scenario) forcing which varies on decadal to centennial timescales. Further model improvements are expected to arise specifically from improved representation of physical processes realized through model-data fusion. This will create an unprecedented opportunity to better exploit a large array of Earth observations, from in situ measurements to weather radars and satellite observations, as the resolved scales of the models approach those of the observations. For this, climate DA will be the central tool to bring models and observations into consistency, by improving initial conditions, inferring uncertain model parameters and structure, and quantifying uncertainty. Generally, there will be advantages and complementarities of adjoint-based smoother approaches, ensemble-based filter approaches, or new ML-inspired approaches. Yet, the ever-increasing model resolution will present growing challenges arising from computational cost, calling for new ways of performing data assimilation and model optimization. Using the complementarity in a hybrid approach, blending tools and concepts from variational, ensemble and ML methods might be what is required in the future. In this context ML could be important to handle non-linear responses, and to better approximate non-Gaussian distributions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Diagnosing the sensitivity of grounding-line flux to changes in sub-ice-shelf melting

Abstract. Using a numerical ice flow model, we study changes in ice shelf buttressing and grounding-line flux due to localized ice thickness perturbations, a proxy for localized changes in sub-ice-shelf melting. From our experiments, applied to idealized (MISMIP+) and realistic (Larsen C) ice shelf domains, we identify a correlation between a locally derived buttressing number on the ice shelf, based on the first principal stress, and changes in the integrated grounding-line flux. The origin of this correlation, however, remains elusive from the perspective of a theoretical or physically based understanding. This and the fact that the correlation is generally much poorer when applied to realistic ice shelf domains motivate us to seek an alternative approach for predicting changes in grounding-line flux. We therefore propose an adjoint-based method for calculating the sensitivity of the integrated grounding-line flux to local changes in ice shelf geometry. We show that the adjoint-based sensitivity is identical to that deduced from pointwise, diagnostic model perturbation experiments. Based on its much wider applicability and the significant computational savings, we propose that the adjoint-based method is ideally suited for assessing grounding-line flux sensitivity to changes in sub-ice-shelf melting.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2012

Inviscid Analysis of Extended Formation Flight

Flying airplanes in extended formations, with separation distances of tens of wingspans, significantly improves safety while maintaining most of the fuel savings achieved in close formations. The present study investigates the impact of roll trim and compressibility at fixed lift coefficient on the benefits of extended formation flight. An Euler solver with adjoint-based mesh refinement combined with a wake propagation model is used to analyze a two-body echelon formation at a separation distance of 30 spans. Two geometries are examined: a simple wing and a wing-body geometry. Energy savings, quantified by both formation drag fraction and span efficiency factor, are investigated at subsonic and transonic speeds for a matrix of vortex locations. The results show that at fixed lift and trimmed for roll, the optimal location of vortex impingement is about 10% inboard of the trailing airplane s wing-tip. Interestingly, early results show the variation in drag fraction reduction is small in the neighborhood of the optimal position. Over 90% of energy benefits can be obtained with a 5% variation in transverse and 10% variation in crossflow directions. Early results suggest control surface deflections required to achieve trim reduce the benefits of formation flight by 3-5% at subsonic speeds. The final paper will include transonic effects and trim on extended formation flight drag benefits.

Kless, James↗

DOE OSTI2024

LATTE: Los Alamos TravelTime package based on Eikonal equation

This Fortran code focuses on traveltime computation and tomography based on eikonal equation. Specifically, the package provides three major functionalities: (1) forward modeling of traveltime from single-point or ensemble source based on factorized eikonal equation, (2) adjoint-state first-arrival traveltime tomography based on picked first arrival traveltime using steepest descent, conjugate gradient, or limited-memory BFGS inversion scheme, and (3) adjoint-state joint transmission-reflection tomography based on picked first-arrival and reflection traveltimes. The package applies to forward modeling and tomography based on traveltime in 2D and 3D isotropic regular-grid models. We name this package LATTE – Los Alamos TravelTime package based on Eikonal equation. * The code is for accompanying a journal paper under preparation. The paper will be submitted via LA-UR separately later.

Gao, Kai↗

NASA NTRS1983

Character and stability of axisymmetric thermal convection in spheres and spherical shells

The influence of shell size and mode of heating on the behavior and stability of axisymmetric, infinite Prandtl number convection in a spherical geometry is studied. Heating from within and below features convection onset governed by a self-adjoint system of equations and boundary conditions. For heating only from within or from below, linearized equations and boundary conditions are non-self-adjoint. Identification of the parameter which initiates the departure from self-adjointness, together with the properties of the self-adjoint solution, provide a basis for calculating the heat transfer characteristics of the non-self-adjoint situations. The investigations are an effort to develop a model for heat transfer in planetary interiors. Further development of the technique by modifying the Galerkin method by the introduction of diagonal mode truncation is suggested to permit the consideration of higher values of the Rayleigh numbers, i.e., those more commensurate with terrestrial planet mantles.

Zebib, A.↗