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DOE OSTI2025

Parallel-in-time quantum simulation via Page and Wootters quantum time

In the past few decades, researchers have created a veritable zoo of quantum algorithms by drawing inspiration from classical computing, information theory, and even from physical phenomena. Here, we present quantum algorithms for parallel-in-time simulations that are inspired by the Page and Wootters formalism. In this framework, and thus in our algorithms, the classical time variable of quantum mechanics is promoted to the quantum realm by introducing a Hilbert space of “clock” qubits that are then entangled with the “system” qubits. We show that our algorithms can compute temporal properties over 𝑁 different times of many-body systems by only using log⁡(𝑁) clock qubits. As such, we achieve an exponential trade-off between time and spatial complexities. In addition, we rigorously prove that the entanglement created between the system qubits and the clock qubits has operational meaning, as it encodes valuable information about the system’s dynamics. We also provide a circuit depth estimation of all the protocols, showing a running time advantage in computation times over traditional sequential-in-time algorithms. In particular, for the case when the dynamics are determined by the Aubry-Andre model, we present a hybrid method for which our algorithms have a depth that only scales as 𝒪⁡(log⁡(𝑁)⁢𝑛). As a by-product, we can relate the previous schemes to the problem of equilibration of an isolated quantum system, thus indicating that our framework enables a new dimension for studying dynamical properties of many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1997

An Algorithm for Integrated Subsystem Embodiment and System Synthesis

Consider the statement,'A system has two coupled subsystems, one of which dominates the design process. Each subsystem consists of discrete and continuous variables, and is solved using sequential analysis and solution.' To address this type of statement in the design of complex systems, three steps are required, namely, the embodiment of the statement in terms of entities on a computer, the mathematical formulation of subsystem models, and the resulting solution and system synthesis. In complex system decomposition, the subsystems are not isolated, self-supporting entities. Information such as constraints, goals, and design variables may be shared between entities. But many times in engineering problems, full communication and cooperation does not exist, information is incomplete, or one subsystem may dominate the design. Additionally, these engineering problems give rise to mathematical models involving nonlinear functions of both discrete and continuous design variables. In this dissertation an algorithm is developed to handle these types of scenarios for the domain-independent integration of subsystem embodiment, coordination, and system synthesis using constructs from Decision-Based Design, Game Theory, and Multidisciplinary Design Optimization. Implementation of the concept in this dissertation involves testing of the hypotheses using example problems and a motivating case study involving the design of a subsonic passenger aircraft.

Lewis, Kemper↗

NASA NTRS2001

The 3D Recognition, Generation, Fusion, Update and Refinement (RG4) Concept

This paper describes an active (real time) recognition strategy whereby information is inferred iteratively across several viewpoints in descent imagery. We will show how we use inverse theory within the context of parametric model generation, namely height and spectral reflection functions, to generate model assertions. Using this strategy in an active context implies that, from every viewpoint, the proposed system must refine its hypotheses taking into account the image and the effect of uncertainties as well. The proposed system employs probabilistic solutions to the problem of iteratively merging information (images) from several viewpoints. This involves feeding the posterior distribution from all previous images as a prior for the next view. Novel approaches will be developed to accelerate the inversion search using novel statistic implementations and reducing the model complexity using foveated vision. Foveated vision refers to imagery where the resolution varies across the image. In this paper, we allow the model to be foveated where the highest resolution region is called the foveation region. Typically, the images will have dynamic control of the location of the foveation region. For descent imagery in the Entry, Descent, and Landing (EDL) process, it is possible to have more than one foveation region. This research initiative is directed towards descent imagery in connection with NASA's EDL applications. Three-Dimensional Model Recognition, Generation, Fusion, Update, and Refinement (RGFUR or RG4) for height and the spectral reflection characteristics are in focus for various reasons, one of which is the prospect that their interpretation will provide for real time active vision for automated EDL.

Maluf, David A.↗

NASA NTRS1985

Subtle alternating electrocardiographic morphology as an indicator of decreased cardiac electrical stability

Observations from finite-element computer models, together with analytic developments based on percolation theory have suggested that subtle fluctuations of ECG morphology might serve as an indicator diminished cardiac electrical stability. With fixed-rate atrial pacing in canines, we have previously observed a pattern of alternation in T wave energy which correlated with cardiac electrical stability. We report here on a series of 20 canine experiments in which cardiac electrical stability (measured via Ventricular Fibrillation Threshold determination) was compared to a non-degenerate, multidimensional measurement of the degree of alternating activity present in the ECG complex morphology. The decrease in cardiac electrical stability brought on by both coronary artery occlusion and systemic hypothermia was consistently accompanied by subtle alternation in ECG morphology, with the absolute degree of alternating activity being significantly (negatively) correlated with cardiac electrical stability.

Ventricular Fibrillation↗

NASA NTRS2014

Static Aeroelastic Analysis with an Inviscid Cartesian Method

An embedded-boundary, Cartesian-mesh flow solver is coupled with a three degree-of-freedom structural model to perform static, aeroelastic analysis of complex aircraft geometries. The approach solves a nonlinear, aerostructural system of equations using a loosely-coupled strategy. An open-source, 3-D discrete-geometry engine is utilized to deform a triangulated surface geometry according to the shape predicted by the structural model under the computed aerodynamic loads. The deformation scheme is capable of modeling large deflections and is applicable to the design of modern, very-flexible transport wings. The coupling interface is modular so that aerodynamic or structural analysis methods can be easily swapped or enhanced. After verifying the structural model with comparisons to Euler beam theory, two applications of the analysis method are presented as validation. The first is a relatively stiff, transport wing model which was a subject of a recent workshop on aeroelasticity. The second is a very flexible model recently tested in a low speed wind tunnel. Both cases show that the aeroelastic analysis method produces results in excellent agreement with experimental data.

Aeroelastic↗

NASA NTRS2009

Error-Rate Bounds for Coded PPM on a Poisson Channel

Equations for computing tight bounds on error rates for coded pulse-position modulation (PPM) on a Poisson channel at high signal-to-noise ratio have been derived. These equations and elements of the underlying theory are expected to be especially useful in designing codes for PPM optical communication systems. The equations and the underlying theory apply, more specifically, to a case in which a) At the transmitter, a linear outer code is concatenated with an inner code that includes an accumulator and a bit-to-PPM-symbol mapping (see figure) [this concatenation is known in the art as "accumulate-PPM" (abbreviated "APPM")]; b) The transmitted signal propagates on a memoryless binary-input Poisson channel; and c) At the receiver, near-maximum-likelihood (ML) decoding is effected through an iterative process. Such a coding/modulation/decoding scheme is a variation on the concept of turbo codes, which have complex structures, such that an exact analytical expression for the performance of a particular code is intractable. However, techniques for accurately estimating the performances of turbo codes have been developed. The performance of a typical turbo code includes (1) a "waterfall" region consisting of a steep decrease of error rate with increasing signal-to-noise ratio (SNR) at low to moderate SNR, and (2) an "error floor" region with a less steep decrease of error rate with increasing SNR at moderate to high SNR. The techniques used heretofore for estimating performance in the waterfall region have differed from those used for estimating performance in the error-floor region. For coded PPM, prior to the present derivations, equations for accurate prediction of the performance of coded PPM at high SNR did not exist, so that it was necessary to resort to time-consuming simulations in order to make such predictions. The present derivation makes it unnecessary to perform such time-consuming simulations.

Moision, Bruce↗

NASA NTRS1994

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

Radhakrishnan, Krishnan↗

DOE OSTI2026

Theoretical Insights into Reaction-Induced Transformation and Tuning of Catalytic Behavior in Heterogenous Catalysis

Reaction-induced transformations in heterogenous catalysis represent diverse phenomena that challenge traditional views of static catalyst surfaces. From surface adsorbate dynamics, atomic rearrangements, to composition and phase transitions, these processes reveal the profound differences between idealized model systems under ultrahigh vacuum and the complex, evolving interfaces that govern real catalytic behaviors under reaction conditions. Here, this perspective reviews recent theoretical efforts to provide atomic-level mechanistic insights into significant reaction-induced transformations and their impact on catalytic activity and selectivity. It underscores the need for an integrated framework that combines predictive simulations with operando characterization to uncover active sites and mechanisms under realistic operating conditions. Achieving this requires accelerating existing simulations to fully capture diverse reaction-induced surface dynamics, enabling scalable and accurate modeling of catalysts as condition-dependent, dynamically evolving systems. Such approaches are critical to bridge the gap between theory and practice, offering a pathway to more impactful and predictive catalyst design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1973

Airborne Laser Polar Nephelometer

A polar nephelometer has been developed at NCAR to measure the angular variation of the intensity of light scattered by air molecules and particles. The system has been designed for airborne measurements using outside air ducted through a 5-cm diameter airflow tube; the sample volume is that which is common to the intersection of a collimated source beam and the detector field of view within the airflow tube. The source is a linearly polarized helium-neon laser beam. The optical system defines a collimated field-of-view (0.5deg half-angle) through a series of diaphragms located behind a I72-mm focal length objective lens. A photomultiplier tube is located immediately behind an aperture in the focal plane of the objective lens. The laser beam is mechanically chopped (on-off) at a rate of 5 Hz; a two-channel pulse counter, synchronized to the laser output, measures the photomultiplier pulse rate with the light beam both on and off. The difference in these measured pulse rates is directly proportional to the intensity of the scattered light from the volume common to the intersection of the laser beam and the detector field-of-view. Measurements can be made at scattering angles from 15deg to 165deg with reference to the direction of propagation of the light beam. Intermediate angles are obtained by selecting the angular increments desired between these extreme angles (any multiple of 0.1deg can be selected for the angular increment; 5deg is used in normal operation). Pulses provided by digital circuits control a stepping motor which sequentially rotates the detector by pre-selected angular increments. The synchronous photon-counting system automatically begins measurement of the scattered-light intensity immediately after the rotation to a new angle has been completed. The instrument has been flown on the NASA Convair 990 airborne laboratory to obtain data on the complex index of refraction of atmospheric aerosols. A particle impaction device is operated simultaneously to collect particles from the same airflow tube used to make the scattered-light measurements. A size distribution function is obtained by analysis of the particles collected by the impaction device. Calculated values of the angular variation of the scattered-light intensity are obtained by applying Mie scattering theory to the observed size distribution function and assuming different values of the complex index of refraction of the particles. The calculated values are then compared with data on the actual variation of the scattered-light intensity obtained with the polar nephelometer. The most probable value of the complex refractive index is that which provides the best fit between the experimental light scattering data and the parameters calculated from the observed size distribution function.

Grams, Gerald W.↗

DOE OSTI2024

Lithium Storage Mechanisms and Electrochemical Behavior of a Molybdenum Disulfide Nanoparticle Anode

This study investigates the electrochemical behavior of molybdenum disulfide (MoS 2 ) as an anode in Li-ion batteries, focusing on the extra capacity phenomenon. Employing advanced characterization methods such as in situ and ex situ X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, and transmission electron microscopy, the research unravels the complex structural and chemical evolution of MoS 2 throughout its cycling. A key discovery is the identification of a unique Li intercalation mechanism in MoS 2 , leading to the formation of reversible Li x MoS 2 phases that contribute to the extra capacity of the MoS 2 electrode. Density function theory calculations suggest the potential for overlithiation in MoS 2 , predicting Li 5 MoS 2 as the most energetically favorable phase within the lithiation–delithiation process. Additionally, the formation of a Li-rich phase on the surface of Li 4 MoS 2 is considered energetically advantageous. After the first discharge, the battery system engages in two main reactions. One involves operation as a Li-sulfur battery within the carbonate electrolyte, and the other is the reversible intercalation and deintercalation of Li in Li x MoS 2 . The latter reaction contributes to the extra capacity of the battery. The incorporation of reduced graphene oxide as a conductive additive in MoS 2 electrodes notably improves their rate capability and cycling stability.

Lithium Rich Phase↗

DOE OSTI2025

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Here, conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln 3+ ) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln 3+ interaction with representatives of solvent (water, H 2 O) and protein binding sites (acetate, CH 3 COO – ), highlighting the importance of accurate description of electrostatics and polarization in computational modeling of REM interactions with biological and bioinspired molecules. Relative binding free energies were obtained for Ln 3+ with coordination complexes originating from binding sites in PDB structures of a lanthanum binding peptide (PDB entry 7CCO) and LanM, with explicit consideration of the first hydration shell waters, according to quasi-chemical theory (QCT). Beyond the first shell, the bulk solvent environment was represented with an implicit continuum model. Ln 3+ interactions with (H 2 O) 9 and both binding site models became more favorable, moving down the periodic series. This trend was more pronounced with the protein binding site models than with water, resulting in affinity increasing with periodic number, except for the last REM, Lu 3+ , which bound less favorably than the preceding element, Yb 3+ . Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. Conversely, the previously reported experimental data for LanM show a preference for the earlier lanthanides; this is likely due to longer-range interactions and cooperative effects, which are not represented by the reduced models. Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. In contrast to the previously reported experimental data for LanM, the peptide preferentially binds the earlier lanthanides. This difference likely arises due to longer-range interactions and cooperative effects not represented by the peptide. Further investigation of Ln 3+ interactions with whole proteins using polarizable molecular mechanics models with explicit solvent is warranted to understand the influence of longer-ranged interactions, cooperativity, and bulk solvent. Nevertheless, the present work provides new insights into Ln 3+ interactions with biomolecules and presents an effective computational platform for designing specific single-site REM binding peptides more efficiently.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

High Pressure Synthesis of Rubidium Superhydrides

Through laser-heated diamond anvil cell experiments, we synthesize a series of rubidium superhydrides and explore their properties with synchrotron x-ray powder diffraction and Raman spectroscopy measurements, combined with density functional theory calculations. Upon heating rubidium monohydride embedded in H 2 at a pressure of 18 GPa, we form RbH 9 − I , which is stable upon decompression down to 8.7 GPa, the lowest stability pressure of any known superhydride. At 22 GPa, another polymorph, RbH 9 − II is synthesised at high temperature. Unique to the Rb-H system among binary metal hydrides is that further compression does not promote the formation of polyhydrides with higher hydrogen content. Instead, heating above 87 GPa yields RbH 5 , which exhibits two polymorphs ( RbH 5 − I and RbH 5 − II ). All of the crystal structures comprise a complex network of quasimolecular H 2 units and H − anions, with RbH 5 providing the first experimental evidence of linear H 3 − anions. Published by the American Physical Society 2025

Kuzovnikov, Mikhail A.↗

NASA NTRS2002

Multiagent Work Practice Simulation: Progress and Challenges

Modeling and simulating complex human-system interactions requires going beyond formal procedures and information flows to analyze how people interact with each other. Such work practices include conversations, modes of communication, informal assistance, impromptu meetings, workarounds, and so on. To make these social processes visible, we have developed a multiagent simulation tool, called Brahms, for modeling the activities of people belonging to multiple groups, situated in a physical environment (geographic regions, buildings, transport vehicles, etc.) consisting of tools, documents, and computer systems. We are finding many useful applications of Brahms for system requirements analysis, instruction, implementing software agents, and as a workbench for relating cognitive and social theories of human behavior. Many challenges remain for representing work practices, including modeling: memory over multiple days, scheduled activities combining physical objects, groups, and locations on a timeline (such as a Space Shuttle mission), habitat vehicles with trajectories (such as the Shuttle), agent movement in 3d space (e.g., inside the International Space Station), agent posture and line of sight, coupled movements (such as carrying objects), and learning (mimicry, forming habits, detecting repetition, etc.).

Clancey, William J.↗

DOE OSTI2024

Computational Advances in Ionic Liquid Applications for Green Chemistry: A Critical Review of Lignin Processing and Machine Learning Approaches

The valorization and dissolution of lignin using ionic liquids (ILs) is critical for developing sustainable biorefineries and a circular bioeconomy. This review aims to critically assess the current state of computational and machine learning methods for understanding and optimizing IL-based lignin dissolution and valorization processes reported since 2022. The paper examines various computational approaches, from quantum chemistry to machine learning, highlighting their strengths, limitations, and recent advances in predicting and optimizing lignin-IL interactions. Key themes include the challenges in accurately modeling lignin’s complex structure, the development of efficient screening methodologies for ionic liquids to enhance lignin dissolution and valorization processes, and the integration of machine learning with quantum calculations. These computational advances will drive progress in IL-based lignin valorization by providing deeper molecular-level insights and facilitating the rapid screening of novel IL-lignin systems.

09 BIOMASS FUELS↗

DOE OSTI2025

Data for: Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Recently realized high-mobility semiconducting epitaxial graphene on silicon carbide, provided an important step towards integration of the graphene-based system into active components in post-silicon micro- and nano-electronics. However, the exact atomic-scale structure and the complex bonding configurations of the first epitaxial graphene carbon layer remain an open problem. Our recent report has shed new light on understanding this interface, where the external transverse electric field-dependent dynamic switching behavior of the Cbuffer-SiC bonds was observed. Here, using scanning tunneling microscopy and spectroscopy (STM and STS), we present the direct evidence of silicon (Si) vacancies at the interface and provide their distribution at the topmost reconstructed SiC(0001) layer. Experimental STM and density functional theory modeling data were used in the preparation of figures in a published article in the Journal of Physical Chemistry Letters. Files related to the figures and supplementary materials in the article are present in this dataset in .txt format.

Condensed matter imaging↗

DOE OSTI2025

Data for: Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Condensed matter imaging↗

NASA NTRS2001

Multiagent Work Practice Simulation: Progress and Challenges

Modeling and simulating complex human-system interactions requires going beyond formal procedures and information flows to analyze how people interact with each other. Such work practices include conversations, modes of communication, informal assistance, impromptu meetings, workarounds, and so on. To make these social processes visible, we have developed a multiagent simulation tool, called Brahms, for modeling the activities of people belonging to multiple groups, situated in a physical environment (geographic regions, buildings, transport vehicles, etc.) consisting of tools, documents, and a computer system. We are finding many useful applications of Brahms for system requirements analysis, instruction, implementing software agents, and as a workbench for relating cognitive and social theories of human behavior. Many challenges remain for representing work practices, including modeling: memory over multiple days, scheduled activities combining physical objects, groups, and locations on a timeline (such as a Space Shuttle mission), habitat vehicles with trajectories (such as the Shuttle), agent movement in 3D space (e.g., inside the International Space Station), agent posture and line of sight, coupled movements (such as carrying objects), and learning (mimicry, forming habits, detecting repetition, etc.).

Clancey, William J.↗

NASA NTRS2002

The Retrospective Iterated Analysis Scheme for Nonlinear Chaotic Dynamics

Atmospheric data assimilation is the name scientists give to the techniques of blending atmospheric observations with atmospheric model results to obtain an accurate idea of what the atmosphere looks like at any given time. Because two pieces of information are used, observations and model results, the outcomes of data assimilation procedure should be better than what one would get by using one of these two pieces of information alone. There is a number of different mathematical techniques that fall under the data assimilation jargon. In theory most these techniques accomplish about the same thing. In practice, however, slight differences in the approaches amount to faster algorithms in some cases, more economical algorithms in other cases, and even give better overall results in yet some other cases because of practical uncertainties not accounted for by theory. Therefore, the key is to find the most adequate data assimilation procedure for the problem in hand. In our Data Assimilation group we have been doing extensive research to try and find just such data assimilation procedure. One promising possibility is what we call retrospective iterated analysis (RIA) scheme. This procedure has recently been implemented and studied in the context of a very large data assimilation system built to help predict and study weather and climate. Although the results from that study suggest that the RIA scheme produces quite reasonable results, a complete evaluation of the scheme is very difficult due to the complexity of that problem. The present work steps back a little bit and studies the behavior of the RIA scheme in the context of a small problem. The problem is small enough to allow full assessment of the quality of the RIA scheme, but it still has some of the complexity found in nature, namely, its chaotic-type behavior. We find that the RIA performs very well for this small but still complex problem which is a result that seconds the results of our early studies.

Todling, Ricardo↗