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NASA NTRS1989

A complete analytical solution for the inverse instantaneous kinematics of a spherical-revolute-spherical (7R) redundant manipulator

Using a method based upon resolving joint velocities using reciprocal screw quantities, compact analytical expressions are generated for the inverse solution of the joint rates of a seven revolute (spherical-revolute-spherical) manipulator. The method uses a sequential decomposition of screw coordinates to identify reciprocal screw quantities used in the resolution of a particular joint rate solution, and also to identify a Jacobian null-space basis used for the direct solution of optimal joint rates. The results of the screw decomposition are used to study special configurations of the manipulator, generating expressions for the inverse velocity solution for all non-singular configurations of the manipulator, and identifying singular configurations and their characteristics. Two functions are therefore served: a new general method for the solution of the inverse velocity problem is presented; and complete analytical expressions are derived for the resolution of the joint rates of a seven degree of freedom manipulator useful for telerobotic and industrial robotic application.

Podhorodeski, R. P.↗

DOE OSTI2018

A genetic meta-algorithm-assisted inversion approach: hydrogeological study for the determination of volumetric rock properties and matrix and fluid parameters in unsaturated formations

An evolutionary inversion approach is suggested for the interpretation of nuclear and resistivity logs measured by direct-push tools in shallow unsaturated sediments. The efficiency of formation evaluation is improved by estimating simultaneously (1) the petrophysical properties that vary rapidly along a drill hole with depth and (2) the zone parameters that can be treated as constant, in one inversion procedure. In the workflow, the fractional volumes of water, air, matrix and clay are estimated in adjacent depths by linearized inversion, whereas the clay and matrix properties are updated using a float-encoded genetic meta-algorithm. The proposed inversion method provides an objective estimate of the zone parameters that appear in the tool response equations applied to solve the forward problem, which can significantly increase the reliability of the petrophysical model as opposed to setting these parameters arbitrarily. The global optimization meta-algorithm not only assures the best fit between the measured and calculated data but also gives a reliable solution, practically independent of the initial model, as laboratory data are unnecessary in the inversion procedure. The feasibility test uses engineering geophysical sounding logs observed in an unsaturated loessy-sandy formation in Hungary. The multi-borehole extension of the inversion technique is developed to determine the petrophysical properties and their estimation errors along a profile of drill holes. The genetic meta-algorithmic inversion method is recommended for hydrogeophysical logging applications of various kinds to automatically extract the volumetric ratios of rock and fluid constituents as well as the most important zone parameters in a reliable inversion procedure.

58 GEOSCIENCES↗

DOE OSTI2015

Rapid Small-Signal Stability Assessment and Enhancement Following Changes in Topology

The paper proposes a scalable and tractable algorithm for dynamic topology optimization of power systems involving changes in branch on/off status, while respecting small-signal stability (SSS) constraints. A procedure for fast updates of the system matrices (in descriptor form) and without additional full matrix inversions is proposed. To additionally reduce the computation time, only critical eigenvalues (right-most or those in a specified damping ratio and frequency range) are calculated. A quadratic optimization approach is proposed for optimized generation re-dispatch to satisfy SSS constraints. The approach is applied to two (medium- and large-scale) real-world test power systems.

Saric, AT↗

DOE OSTI2023

Solving multiphysics-based inverse problems with learned surrogates and constraints

Abstract Solving multiphysics-based inverse problems for geological carbon storage monitoring can be challenging when multimodal time-lapse data are expensive to collect and costly to simulate numerically. We overcome these challenges by combining computationally cheap learned surrogates with learned constraints. Not only does this combination lead to vastly improved inversions for the important fluid-flow property, permeability, it also provides a natural platform for inverting multimodal data including well measurements and active-source time-lapse seismic data. By adding a learned constraint, we arrive at a computationally feasible inversion approach that remains accurate. This is accomplished by including a trained deep neural network, known as a normalizing flow, which forces the model iterates to remain in-distribution, thereby safeguarding the accuracy of trained Fourier neural operators that act as surrogates for the computationally expensive multiphase flow simulations involving partial differential equation solves. By means of carefully selected experiments, centered around the problem of geological carbon storage, we demonstrate the efficacy of the proposed constrained optimization method on two different data modalities, namely time-lapse well and time-lapse seismic data. While permeability inversions from both these two modalities have their pluses and minuses, their joint inversion benefits from either, yielding valuable superior permeability inversions and CO 2 plume predictions near, and far away, from the monitoring wells.

Yin, Ziyi (ORCID:0000000250248771)↗

DOE OSTI2017

Rapid evaluation of particle properties using inverse SEM simulations

The characteristic X-rays produced by the interactions of the electron beam with the sample in a scanning electron microscope (SEM) are usually captured with a variable-energy detector, a process termed energy dispersive spectrometry (EDS). The purpose of this work is to exploit inverse simulations of SEM-EDS spectra to enable rapid determination of sample properties, particularly elemental composition. This is accomplished using penORNL, a modified version of PENELOPE, and a modified version of the traditional Levenberg Marquardt nonlinear optimization algorithm, which together is referred to as MOZAIK-SEM. The overall conclusion of this work is that MOZAIK-SEM is a promising method for performing inverse analysis of X-ray spectra generated within a SEM. As this methodology exists now, MOZAIK-SEM has been shown to calculate the elemental composition of an unknown sample within a few percent of the actual composition.

Bekar, Kursat B↗

DOE OSTI2017

Preface to the Special Issue on TOUGH Symposium 2015

The TOUGH Symposium 2015 was held in Berkeley, California, September 28-30, 2015. The TOUGH family of codes, developed at the Energy Geosciences Division of Lawrence Berkeley National Laboratory (LBNL), is a suite of computer programs for the simulation of multiphase and multicomponent fluid and heat flows in porous and fractured media with applications in many geosciences fields, such as geothermal reservoir engineering, nuclear waste disposal, geological carbon sequestration, oil and gas reservoirs, gas hydrate research, vadose zone hydrology and environmental remediation. Since the first release in the 1980s, many modifications and enhancements have been continuously made to TOUGH and its various descendants (iTOUGH2, TOUGH+, TOUGH-MP, TOUGHREACT, TOUGH+HYDRATE, TMVOC...), at LBNL and elsewhere. Today, these codes are used worldwide in academia, government organizations and private companies in problems involving coupled hydrological, thermal, biogeochemical and geomechanical processes. The Symposia, organized every 2-3 years, bring together developers and users for an open exchange on recent code enhancements and applications. In 2015, the Symposium was attended by one hundred participants, representing thirty-four nationalities. This Special Issue in Computers & Geosciences gathers extended versions of selected Symposium proceedings related to (i) recent enhancements to the TOUGH family of codes and (ii) coupled flow and geomechanics processes modeling. In this special issue, a paper by Jung et al. provides a new base version of TOUGH, TOUGH3. This latest version addresses the computational robustness and efficiency needed for the increasing complexity of the simulated processes and the growing size of model domains. Moreover, it consolidates the serial and parallel versions into a single code, hence, inconsistencies between different versions are less likely to occur, and code maintenance and development become more efficient. Finsterle et al. present a review of the capabilities of iTOUGH2 and illustrate the workflow of an integrated simulation-optimization framework. Liu et al. present an approach to reduce the computational cost of performing Bayesian inverse modeling and demonstrate their approach using a synthetic experiment simulated with TOUGH2. Regarding the mesh generation process, the paper by Doughty presents a generalization of the grid-generation algorithm embedded in TOUGH2 (MESHMAKER) to create one-column grids with fractal dimension, useful for representing flow through fractures or highly heterogeneous media with fractal geometry, and also for inverse methods. Sentís and Gable present a module to interface the open source code Lagrit with TOUGH2, that assists in the processes of mesh generation and model setup, and that can be particularly useful for complex geometries and large models. Bonduà et al. present a pre-processing tool (VORO2MESH) that features a full 3D Voronoi approach for structured and unstructured grids, and an enhanced post-processor (TOUGH2Viewer) for the visualization of 3D Voronoi grids. The literature review shows that coupled fluid flow and geomechanics has gained increasing attention in the last years in many geosciences fields. In this context, several codes of the TOUGH family have been successfully coupled with geomechanics software. The paper by Rutqvist presents a review of some of these TOUGH-based geomechanics models, of which the TOUGH-FLAC simulator – presented for the first time in the TOUGH Symposium 2003 – is well-known worldwide and has been used in a large variety of applications, encompassing the application domains of the TOUGH codes. Blanco-Martín et al. present an extension of TOUGH-FLAC to the finite strain framework, motivated by the existence of large strains associated with rock salt deformation in the context of heat-generating nuclear waste disposal. Following a paper published in the Special Issue of the TOUGH Symposium 2012 in this journal, Kim et al. present the current status of the TOUGH-RSBN simulator for coupled hydro-mechanical modeling of hydraulic fracturing using a discrete fracture network approach, and present some validation and demonstration cases. Rinaldi and Nespoli present TOUGH-SEED, an injection-induced seismicity modeling approach using TOUGH2 and a geomechanics stochastic model, and apply it to the Basel EGS project. Finally, Rinaldi et al. use the PEST protocol implemented in iTOUGH2, combined with TOUGH-FLAC as the forward model, to perform inverse modeling for the In Salah CO2 demonstration site in Algeria. Using pore pressures and InSAR displacements as observations, this approach allows for a multi-physics joint inversion and takes advantage of the inverse capabilities of iTOUGH2 (parameter estimation, sensitivity analysis, uncertainty estimation …), applied to coupled fluid flow and geomechanics. On behalf of the members of the TOUGH Symposium 2015 Organizing Committee, I hope that this collection of papers will provide the readers of Computers & Geosciences with a recent view of the capabilities of the TOUGH family of codes, as well as with current modeling research domains in the geosciences. Last but not least, I would like to express my gratitude to all the reviewers who kindly contributed to this Special Issue, as well as the Journal staff who have made this publication possible.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

pnnl/neuromancer

Dynamics-based deep learning methods to modernize current scientific computing methods. Neuromancer is currently capable of solving inverse problems for a system of ordinary differential equations. The functionality includes system identification and constrained optimal control of unknown or partially known ODEs.

Skomski, Elliott↗

DOE OSTI2018

Genetic Algorithms for Rapid Molecular Materials Screening

This project developed efficient methods for rapid computational screening of conjugated polymers and oligomers with optimal or near-optimal photovoltaic, dielectric, spintronic, and other unique electronic structure properties using genetic algorithms (GA). A key promise of organic materials is that using the incredible tailorability of synthetic organic chemistry enables experimental optimization of performance across multiple relevant properties (e.g., organic photovoltaics, organic lasers). The fundamental challenge is inverse design: how does one find the molecular or polymer structures with desired properties in the face of a near-infinite (e.g., >10 20 - 10 60 ) number of possible molecular structures, combined with time-consuming experiments or electronic structure calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Neural Flight Control System

The Neural Flight Control System (NFCS) was developed to address the need for control systems that can be produced and tested at lower cost, easily adapted to prototype vehicles and for flight systems that can accommodate damaged control surfaces or changes to aircraft stability and control characteristics resulting from failures or accidents. NFCS utilizes on a neural network-based flight control algorithm which automatically compensates for a broad spectrum of unanticipated damage or failures of an aircraft in flight. Pilot stick and rudder pedal inputs are fed into a reference model which produces pitch, roll and yaw rate commands. The reference model frequencies and gains can be set to provide handling quality characteristics suitable for the aircraft of interest. The rate commands are used in conjunction with estimates of the aircraft s stability and control (S&C) derivatives by a simplified Dynamic Inverse controller to produce virtual elevator, aileron and rudder commands. These virtual surface deflection commands are optimally distributed across the aircraft s available control surfaces using linear programming theory. Sensor data is compared with the reference model rate commands to produce an error signal. A Proportional/Integral (PI) error controller "winds up" on the error signal and adds an augmented command to the reference model output with the effect of zeroing the error signal. In order to provide more consistent handling qualities for the pilot, neural networks learn the behavior of the error controller and add in the augmented command before the integrator winds up. In the case of damage sufficient to affect the handling qualities of the aircraft, an Adaptive Critic is utilized to reduce the reference model frequencies and gains to stay within a flyable envelope of the aircraft.

Gundy-Burlet, Karen↗

NASA NTRS2012

Potential of Glassy Carbon and Silicon Carbide Photonic Structures as Electromagnetic Radiation Shields for Atmospheric Re-entry

During high-velocity atmospheric entries, space vehicles can be exposed to strong electromagnetic radiation from ionized gas in the shock layer. Glassy carbon (GC) and silicon carbide (SiC) are candidate thermal protection materials due to their high melting point and also their good thermal and mechanical properties. Based on data from shock tube experiments, a significant fraction of radiation at hypersonic entry conditions is in the frequency range from 215 to 415 THz. We propose and analyze SiC and GC photonic structures to increase the reflection of radiation in that range. For this purpose, we performed numerical optimizations of various structures using an evolutionary strategy. Among the considered structures are layered, porous, woodpile, inverse opal and guided-mode resonance structures. In order to estimate the impact of fabrication inaccuracies, the sensitivity of the reflectivity to structural imperfections is analyzed. We estimate that the reflectivity of GC photonic structures is limited to 38% in the aforementioned range, due to material absorption. However, GC material can be effective for photonic reflection of individual, strong spectral line. SiC on the other hand can be used to design a good reflector for the entire frequency range.

Komarevskiy,Nikolay↗

NASA NTRSDate not supplied

Hyperspectral Sounder Spectral Fingerprinting: Using Machine Learning Techniques to Enhance Model-Based Physical Inversion

Different retrieval algorithms have been developed to process top-of-atmosphere (TOA) spectral radiance data provided by hyperspectral infrared sounder missions. Those algorithms are either optimal estimation method (OEM) based schemes with radiative transfer calculation involved in the retrieval process, or machine learning based methods that allow ultra-efficient data procession but lack of radiometric consistency validation based on the directly measured information. Combining both approaches leverages their respective technical advantages, leading to more accurate results. This study introduces a hyperspectral sounder fingerprinting algorithm to explore this hybrid approach. This approach involves the use of a spectral information-based classification method to identify an reference geophysical state and the corresponding radiative kernel. This enables the efficient retrieval of geophysical variables of interest through a radiative kernel-based linear inversion procedure. The fingerprinting method has been applied to analyze a decade-long hyperspectral sounder data record.

Wan Wu↗

DOE OSTI2023

Fourier-DeepONet: Fourier-enhanced deep operator networks for full waveform inversion with improved accuracy, generalizability, and robustness

In this article, full waveform inversion (FWI) infers the subsurface structure information from seismic waveform data by solving a non-convex optimization problem. Data-driven FWI has been increasingly studied with various neural network architectures to improve accuracy and computational efficiency. Nevertheless, the applicability of pre-trained neural networks is severely restricted by potential discrepancies between the source function used in the field survey and the one utilized during training. Here, we develop a Fourier-enhanced deep operator network (Fourier-DeepONet) for FWI with the generalization of seismic sources, including the frequencies and locations of sources. Specifically, we employ the Fourier neural operator as the decoder of DeepONet, and we utilize source parameters as one input of Fourier-DeepONet, facilitating the resolution of FWI with variable sources. To test Fourier-DeepONet, we develop three new and realistic FWI benchmark datasets (FWI-F, FWI-L, and FWI-FL) with varying source frequencies, locations, or both. Our experiments demonstrate that compared with existing data-driven FWI methods, Fourier-DeepONet obtains more accurate predictions of subsurface structures in a wide range of source parameters. Moreover, the proposed Fourier-DeepONet exhibits superior robustness when handling data with Gaussian noise or missing traces and sources with Gaussian noise, paving the way for more reliable and accurate subsurface imaging across diverse real conditions.

42 ENGINEERING↗

DOE OSTI2019

Tunable intrinsic strain in two-dimensional transition metal electrocatalysts

Tuning surface strain is a powerful strategy for tailoring the reactivity of metal catalysts. Traditionally, surface strain is imposed by external stress from a heterogeneous substrate, but the effect is often obscured by interfacial reconstructions and nanocatalyst geometries. Here, we report on a strategy to resolve these problems by exploiting intrinsic surface stresses in two-dimensional transition metal nanosheets. Density functional theory calculations indicate that attractive interactions between surface atoms lead to tensile surface stresses that exert a pressure on the order of 10 5 atmospheres on the surface atoms and impart up to 10% compressive strain, with the exact magnitude inversely proportional to the nanosheet thickness. Atomic-level control of thickness thus enables generation and fine-tuning of intrinsic strain to optimize catalytic reactivity, which was confirmed experimentally on Pd(110) nanosheets for the oxygen reduction and hydrogen evolution reactions, with activity enhancements that were more than an order of magnitude greater than those of their nanoparticle counterparts.

Wang, Lei (ORCID:0000000204434231)↗

DOE OSTI2025

ARM-IRL: Adaptive Resilience Metric Quantification Using Inverse Reinforcement Learning

The resilience of safety-critical systems is gaining importance due to the rise in cyber and physical threats, especially within critical infrastructure. Traditional static resilience metrics may not capture dynamic system states, leading to inaccurate assessments and ineffective responses to cyber threats. This work aims to develop a data-driven, adaptive method for resilience metric learning. We propose a data-driven approach using inverse reinforcement learning (IRL) to learn a single, adaptive resilience metric. The method infers a reward function from expert control actions. Unlike previous approaches using static weights or fuzzy logic, this work applies adversarial inverse reinforcement learning (AIRL), training a generator and discriminator in parallel to learn the reward structure and derive an optimal policy. The proposed approach is evaluated on multiple scenarios: optimal communication network rerouting, power distribution network reconfiguration, and cyber–physical restoration of critical loads using the IEEE 123-bus system. The adaptive, learned resilience metric enables faster critical load restoration in comparison to conventional RL approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Sequential ensemble transform for Bayesian inverse problems

In this work, we present the Sequential Ensemble Transform (SET) method, an approach for generating approximate samples from a Bayesian posterior distribution. The method explores the posterior distribution by solving a sequence of discrete optimal transport problems to produce a series of transport plans which map prior samples to posterior samples. We prove that the sequence of Dirac mixture distributions produced by the SET method converges weakly to the true posterior as the sample size approaches infinity. Furthermore, our numerical results indicate that, when compared to standard Sequential Monte Carlo (SMC) methods, the SET approach is more robust to the choice of Markov mutation kernels and requires less computational efforts to reach a similar accuracy when used to explore complex posterior distributions. Finally, we describe adaptive schemes that allow to completely automate the use of the SET method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

First-Principles Studies on Sc 2 RuZ (Z = Si, Ge, Sn) Inverse Heusler Alloys: Structural, Electronic, and Transport Properties

The continuous demand for efficient, nontoxic, and thermally stable materials for room-temperature energy conversion motivates the exploration of novel thermoelectric systems beyond the traditional magnetic Heusler alloys. While full and half-Heusler compounds, especially Co-, Ni-, and Mn-based systems, have demonstrated promising thermoelectric properties, their typically high operating temperatures and magnetic complexities limit their applicability in ambient thermal management. In this context, we investigate whether Sc-based inverse Heusler alloys can offer a viable nonmagnetic alternative with competitive thermoelectric performance. In this work, we perform a systematic first-principles study of the inverse Heusler compounds Sc 2 RuZ (Z = Si, Ge, Sn), focusing on their structural, electronic, mechanical, and thermodynamic-thermoelectric properties. Density Functional Theory (DFT) was employed to compute optimized lattice structures and band dispersion, while dynamical stability was assessed via phonon calculations. Thermoelectric transport coefficients, including Seebeck coefficient, electrical conductivity, and thermal conductivity, were estimated using the semiclassical Boltzmann transport theory within the constant relaxation time approximation. Our results show that all Sc 2 RuZ compounds are thermodynamically stable semiconductors with indirect band gaps of 0.12–0.16 eV and exhibit high elastic moduli, especially Sc 2 RuSn, which demonstrates superior stiffness and incompressibility. Importantly, all compounds display promising room-temperature thermoelectric characteristics, including high Seebeck coefficients and power factors. These findings reveal that Sc 2 RuZ alloys represent a rare class of stable, nonmagnetic inverse Heusler semiconductors with intrinsic thermoelectric potential at room temperature, unlike many existing Heusler systems optimized for spintronics or high-temperature operation. This work expands the known design space for Heusler-based thermoelectrics and offers a theoretical basis for experimental realization of efficient, low-temperature, nonmagnetic thermoelectric materials.

alloys↗

DOE OSTI2023

Diabatic quantum annealing for the frustrated ring model

Abstract Quantum annealing (QA) is a continuous-time heuristic quantum algorithm for solving or approximately solving classical optimization problems. The algorithm uses a schedule to interpolate between a driver Hamiltonian with an easy-to-prepare ground state and a problem Hamiltonian whose ground state encodes solutions to an optimization problem. The standard implementation relies on the evolution being adiabatic: keeping the system in the instantaneous ground state with high probability and requiring a time scale inversely related to the minimum energy gap between the instantaneous ground and excited states. However, adiabatic evolution can lead to evolution times that scale exponentially with the system size, even for computationally simple problems. Here, we study whether non-adiabatic evolutions with optimized annealing schedules can bypass this exponential slowdown for one such class of problems called the frustrated ring model. For sufficiently optimized annealing schedules and system sizes of up to 39 qubits, we provide numerical evidence that we can avoid the exponential slowdown. Our work highlights the potential of highly-controllable QA to circumvent bottlenecks associated with the standard implementation of QA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2015

Constraining Black Carbon Aerosol over Asia using OMI Aerosol Absorption Optical Depth and the Adjoint of GEOS-Chem

Accurate estimates of the emissions and distribution of black carbon (BC) in the region referred to here as Southeastern Asia (70degE-l50degE, 11degS-55degN) are critical to studies of the atmospheric environment and climate change. Analysis of modeled BC concentrations compared to in situ observations indicates levels are underestimated over most of Southeast Asia when using any of four different emission inventories. We thus attempt to reduce uncertainties in BC emissions and improve BC model simulations by developing top-down, spatially resolved, estimates of BC emissions through assimilation of OMI observations of aerosol absorption optical depth (AAOD) with the GEOS-Chem model and its adjoint for April and October of 2006. Overwhelming enhancements, up to 500%, in anthropogenic BC emissions are shown after optimization over broad areas of Southeast Asia in April. In October, the optimization of anthropogenic emissions yields a slight reduction (1-5%) over India and parts of southern China, while emissions increase by 10-50% over eastern China. Observational data from in situ measurements and AERONET observations are used to evaluate the BC inversions and assess the bias between OMI and AERONET AAOD. Low biases in BC concentrations are improved or corrected in most eastern and central sites over China after optimization, while the constrained model still underestimates concentrations in Indian sites in both April and October, possibly as a. consequence of low prior emissions. Model resolution errors may contribute up to a factor of 2.5 to the underestimate of surface BC concentrations over northern India. We also compare the optimized results using different anthropogenic emission inventories and discuss the sensitivity of top-down constraints on anthropogenic emissions with respect to biomass burning emissions. In addition, the impacts of brown carbon, the formulation of the observation operator, and different a priori constraints on the optimization are investigated. Overall, despite these limitations and uncertainties, using OMI AAOD to constrain BC sources improves model representation of BC distributions, particularly over China.

Aerosols↗