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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Direct measurement of covalent three-center, two-electron M–H–B bonding in Zr and Hf borohydrides using B K-edge XAS

Metal borohydride complexes have long been the subject of intense fundamental interest because of their unconventional metal–ligand bonding that occurs via three-center, two-electron M–H–B bonds. This type of bonding implies significant delocalization of electron density over all three atoms, but the degree of orbital mixing between the metal and boron has been difficult to assess by direct experimental means. Herein, we demonstrate how ligand K-edge X-ray absorption spectroscopy (XAS) conducted at the B K-edge yields evidence of significant covalent M–H–B bonding with Zr and Hf. To accommodate the B K-edge XAS studies, which were conducted under ultra-high vacuum (<10 −8 torr), we prepared a series of new [Zr(RBH 3 ) 4 ] and [Hf(RBH 3 ) 4 ] complexes with substituents that attenuate volatility (R = benzyl, phenyl, mesityl, 2,4,6-triisopropylphenyl, and anthryl). 1 H and 11 B NMR spectroscopy, IR spectroscopy, and single-crystal X-ray diffraction (XRD) studies revealed metal and ligand dependent differences in the BH 3 chemical shifts that correlate to changes in M−B distances and select B–H vibrational stretching modes. The B K-edge XAS spectra of the Zr and Hf complexes yielded a pre-edge feature that was assigned as B 1s → M–H–B π* based on comparison to time-dependent density functional theory (TDDFT) calculations. The pre-edge transitions appear due to covalent mixing between boron and the metal, thereby demonstrating how B K-edge XAS can provide direct evidence of covalent three-center, two electron M–H–B bonding in borohydride complexes using boron as a spectroscopic reporter.

Hansen, Hannah M. [University of Iowa, Iowa City, ↗

NASA NTRS1998

Towards a Theory for Integration of Mathematical Verification and Empirical Testing

From the viewpoint of a project manager responsible for the V&V (verification and validation) of a software system, mathematical verification techniques provide a possibly useful orthogonal dimension to otherwise standard empirical testing. However, the value they add to an empirical testing regime both in terms of coverage and in fault detection has been difficult to quantify. Furthermore, potential cost savings from replacing testing with mathematical verification techniques cannot be realized until the tradeoffs and synergies can be formulated. Integration of formal verification with empirical testing is also difficult because the idealized view of mathematical verification providing a correctness proof with total coverage is unrealistic and does not reflect the limitations imposed by computational complexity of mathematical techniques. This paper first describes a framework based on software reliability and formalized fault models for a theory of software design fault detection - and hence the utility of various tools for debugging. It then describes a utility model for integrating mathematical and empirical techniques with respect to fault detection and coverage analysis. It then considers the optimal combination of black-box testing, white-box (structural) testing, and formal methods in V&V of a software system. Using case studies from NASA software systems, it then demonstrates how this utility model can be used in practice.

Lowry, Michael↗

DOE OSTI2024

Role of Dynamic Polarization Interactions in the Electrical Double Layer at Calcite (104) Interfaces with Aqueous Solutions

Reactions at mineral interfaces with aqueous solutions control many geochemical and biogeochemical processes in the Earth’s critical zone. At the molecular level, insights into important properties such as the structure of the electrical double layer (EDL) at specific mineral interfaces continue to improve due to the increasing fidelity of laboratory instrumentation and computational approaches. However, molecular simulation approaches suffer from limited reach into relevant scales of time, length, and system complexity. To span this gap, a novel hybrid approach that couples first principle plane-wave density functional theory (DFT) with classical DFT (cDFT) is demonstrated and applied to calcite (104) interfaces with various electrolytes. In this approach, a region of interest described using DFT interacts with the surrounding medium described using cDFT to arrive at a self-consistent ground state. Benchmarking against experimental observations and entirely first principle DFT simulations demonstrates that this hybrid model efficiently encompasses the key short-range and collective interactions in the EDL. Simulations of calcite (104)/solution interfaces reveal the key static and dynamic polarization interactions that give rise to structuring of ions and water. Ion hydration interactions have the strongest effect on the depth of the first minimum in the density distribution of counterions at the surface, and the position and width of the first density peak is largely determined by the strength of ion-correlation forces. Finer details of ion distributions are controlled by mutual polarization of the calcite surface and interfacial electrolyte. Finally, this new ability to efficiently and rigorously predict EDL structure at mineral surfaces in contact with complex solutions paves the way to accurately modeling sorption, nucleation, dissolution, and growth in realistic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

A T-matrix theory of galactic heavy-ion fragmentation

The theory of galactic heavy ion fragmentation is furthered by incorporating a T matrix approach into the description of the three step process of abrasion, ablation, and final state interations. The connection between this T matrix and the interaction potential is derived. For resonant states, the substitution of complex energies for real energies in the transition rate is formerly justified for up to third order processes. The previously developed abrasion-ablation fragmentation theory is rederived from first principles and is shown to result from time ordering, classical probability, and zero width resonance approximations. Improvements in the accuracy of the total fragmentation cross sections require an alternative to the latter two approximations. A Lorentz invariant differential abrasion-ablation cross section is derived which explicitly includes the previously derived abrasion total cross sections. It is demonstrated that spectral and angular distributions can be obtained from the general Lorentz invariant form.

Norbury, J. W.↗

DOE OSTI2025

Entanglement properties of SU(2) gauge theory

Understanding how isolated quantum systems thermalize is central to both fundamental physics and the development of quantum technologies. In this Perspective, we present recent and new results on thermalization in nonabelian gauge theory from exact real-time simulations of two-dimensional lattice models. We discuss tests of the eigenstate thermalization hypothesis, entanglement entropy dynamics, the absence of persistent non-thermal states, spectral signatures, and measures of quantum complexity. Our new results include a two-step thermalization process in localized regions and the role of higher gauge field representations. These findings suggest that thermalization in gauge theories may offer a test case for quantum advantage.

information theory and computation↗

NASA NTRS2012

Organizational Influences on Interdisciplinary Interactions during Research and Design of Large-Scale Complex Engineered Systems

The design of large-scale complex engineered systems (LaCES) such as an aircraft is inherently interdisciplinary. Multiple engineering disciplines, drawing from a team of hundreds to thousands of engineers and scientists, are woven together throughout the research, development, and systems engineering processes to realize one system. Though research and development (R&D) is typically focused in single disciplines, the interdependencies involved in LaCES require interdisciplinary R&D efforts. This study investigates the interdisciplinary interactions that take place during the R&D and early conceptual design phases in the design of LaCES. Our theoretical framework is informed by both engineering practices and social science research on complex organizations. This paper provides preliminary perspective on some of the organizational influences on interdisciplinary interactions based on organization theory (specifically sensemaking), data from a survey of LaCES experts, and the authors experience in the research and design. The analysis reveals couplings between the engineered system and the organization that creates it. Survey respondents noted the importance of interdisciplinary interactions and their significant benefit to the engineered system, such as innovation and problem mitigation. Substantial obstacles to interdisciplinarity are uncovered beyond engineering that include communication and organizational challenges. Addressing these challenges may ultimately foster greater efficiencies in the design and development of LaCES and improved system performance by assisting with the collective integration of interdependent knowledge bases early in the R&D effort. This research suggests that organizational and human dynamics heavily influence and even constrain the engineering effort for large-scale complex systems.

McGowan, Anna-Maria R.↗

DOE OSTI2020

Mutualism increases diversity, stability, and function of multiplex networks that integrate pollinators into food webs

Ecosystems are composed of complex networks of many species interacting in different ways. While ecologists have long studied food webs of feeding interactions, recent studies increasingly focus on mutualistic networks including plants that exchange food for reproductive services provided by animals such as pollinators. Here, we synthesize both types of consumer-resource interactions to better understand the controversial effects of mutualism on ecosystems at the species, guild, and whole-community levels. We find that consumer-resource mechanisms underlying plant-pollinator mutualisms can increase persistence, productivity, abundance, and temporal stability of both mutualists and non-mutualists in food webs. These effects strongly increase with floral reward productivity and are qualitatively robust to variation in the prevalence of mutualism and pollinators feeding upon resources in addition to rewards. This work advances the ability of mechanistic network theory to synthesize different types of interactions and illustrates how mutualism can enhance the diversity, stability, and function of complex ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report)

This award supports one post-doctoral researcher for 1.5 years. Publications that acknowledge this grant: Refs. 1–14. Refs. 3,10,12 assess current methodology for the evaluation of magnetic exchange couplings in transition metal complexes. In particular, Ref. 10 validates the use of an approximate (non-iterative) Green’s function approach for the calculation of magnetic exchange couplings and will be the foundation for Thrust 2 in this proposal. Refs. 3 and 12 focus on widely used density functional approaches based on the standard energy differences methodology for the particular case of oxo-bridged Fe(III) complexes. Refs. 2,4–7,11 apply current methodologies to problems of practical interest in molecular magnetism. Ref. 13 presents a methodology to explicitly simulate the dynamics of open quantum systems within density functional theory (DFT) calculations based on the Liouville-von Neumann equation of motion for quantum systems driven out-of-equilibrium. Ref. 8 uses non-collinear spin DFT to explain the mechanical behavior of magnetic mono-atomic Pt wires produced in break-junction experiments in the presence of a magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Creation of an unexpected plane of enhanced covalency in cerium(III) and berkelium(III) terpyridyl complexes

Abstract Controlling the properties of heavy element complexes, such as those containing berkelium, is challenging because relativistic effects, spin-orbit and ligand-field splitting, and complex metal-ligand bonding, all dictate the final electronic states of the molecules. While the first two of these are currently beyond experimental control, covalent M‒L interactions could theoretically be boosted through the employment of chelators with large polarizabilities that substantially shift the electron density in the molecules. This theory is tested by ligating Bk III with 4’-(4-nitrophenyl)-2,2’:6’,2”-terpyridine (terpy*), a ligand with a large dipole. The resultant complex, Bk(terpy*)(NO 3 ) 3 (H 2 O)·THF, is benchmarked with its closest electrochemical analog, Ce(terpy*)(NO 3 ) 3 (H 2 O)·THF. Here, we show that enhanced Bk‒N interactions with terpy* are observed as predicted. Unexpectedly, induced polarization by terpy* also creates a plane in the molecules wherein the M‒L bonds trans to terpy* are shorter than anticipated. Moreover, these molecules are highly anisotropic and rhombic EPR spectra for the Ce III complex are reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Optical-Gating of Spin-based Quantum States (Final Report)

This project developed a generalizable strategy for optical control of spin-based quantum states through the Photoisomerization-Induced Spin–Charge Excited State (PISCES) process, in which a photochromic spirooxazine ligand bound to an electronically bistable metal complex enables reversible, room-temperature optical switching of spin states in both dilute matrices and the solid state. A multidisciplinary team integrated synthesis, spectroscopy, theory, and surface science to establish design principles for opto-spintronic quantum materials. Systematic structure–property studies across four spirooxazine series revealed that donor–π–acceptor interactions govern thermal isomerization, which proceeds via a rotational pathway. Pulsed EPR measurements demonstrated millisecond-scale coherence times in cobalt-dioxolene-spirooxazine complexes, establishing their promise as optically addressable molecular qubits; the approach was extended to Cu(II), Ni(II), and lanthanide complexes, including optical modulation of zero-field splittings and clock transitions. Two-dimensional IR spectroscopy resolved picosecond ground-state population exchange dynamics, while ab initio calculations elucidated photoisomerization mechanisms and parametrized Hamiltonians for spin relaxation and decoherence. Toward device integration, the team fabricated 2D polymer scaffolds for covalent qubit organization, developed tip-enhanced Raman imaging of molecular monolayers, and demonstrated optical gating of gate voltage in spirooxazine-graphene field-effect transistors. The project produced numerous publications, dissertations, and presentations, and trained over 30 researchers.

2D polymers↗

DOE OSTI2021

Learning Implicit Models of Complex Dynamical Systems From Partial Observations [Slides]

Conclusions: certain data-driven models do implicitly what physics simulations do explicitly; theoretical underpinnings in Koopman theory, delay-coordinate embeddings, and Mori-Zwanzig formalism; best approach for given system with finite data an open question; physics-informed machine learning (PIML) emerging framework for combining explicit and implicit modeling.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1979

Numerical method for predicting flow characteristics and performance of nonaxisymmetric nozzles, theory

The theoretical foundation and formulation of a numerical method for predicting the viscous flowfield in and about isolated three dimensional nozzles of geometrically complex configuration are presented. High Reynolds number turbulent flows are of primary interest for any combination of subsonic, transonic, and supersonic flow conditions inside or outside the nozzle. An alternating-direction implicit (ADI) numerical technique is employed to integrate the unsteady Navier-Stokes equations until an asymptotic steady-state solution is reached. Boundary conditions are computed with an implicit technique compatible with the ADI technique employed at interior points of the flow region. The equations are formulated and solved in a boundary-conforming curvilinear coordinate system. The curvilinear coordinate system and computational grid is generated numerically as the solution to an elliptic boundary value problem. A method is developed that automatically adjusts the elliptic system so that the interior grid spacing is controlled directly by the a priori selection of the grid spacing on the boundaries of the flow region.

Thomas, P. D.↗

NASA NTRS1995

Acoustic wave propagation in the solar atmosphere 1. Rediscussion of the linearized theory including nonstationary solutions

The normal dispersion analysis for linear adiabatic wave propagation in stratified atmospheres adopts a real frequency and solves for the complex vertical wavenumber. We show that an exponentially stratified atmosphere does not have any spatially bounded normal modes for real frequencies. The usual treatment involves a representation where the imaginary part of the vertical wavenumber yields a rho(sup -1/2) dependence of the velocity amplitude which diverges as the absolute value of z approaches infinity. This solution includes a cutoff frequency below which acoustic modes cannot propagate. The standard dispersion analysis is a local representation of the wave behavior in both space and time but which is assumed to represent the motion throughout - infinity is less than t is less than infinity and 0 is less than infinity. However, any solution which has a purely sinusoidal time dependence extends through this full domain and is divergent due to the rho(sup -1/2) dependence. We show that a proper description is in terms of a near field of a boundary piston which is driven arbitrarily as a function of space and time. The atmosphere which responds to this piston is a semi-infinite layer which has an initially constant sound speed but which has the usual gravitational stratification. In a restricted domain of space and time above this boundary, the wavelike behavior of the medium may be described by frequencies and vertical wavenumbers which are both complex. When both parameters are allowed to have imaginary components, a new range of solutions is found for which there is virtually no cutoff frequency. We show that vertical energy propagation can take place through the solar atmosphere as a result of oscillations below the nominal cutoff frequency. Previously, the largest amplitude oscillations which generally have low frequencies were dropped from the calculation of energy flux becuase their frequencies are below the cutoff frequency. This new family of near-field waves permits these modes to carry energy vertically outward and raises the possibility that the largest amplitude 5 minute oscillations play a substantial role in the transport of acoustic energy to the chromosphere.

Wang, Zhengzhi↗

NASA NTRS1999

Computation of Steady and Unsteady Laminar Flames: Theory

In this paper we describe the numerical analysis underlying our efforts to develop an accurate and reliable code for simulating flame propagation using complex physical and chemical models. We discuss our spatial and temporal discretization schemes, which in our current implementations range in order from two to six. In space we use staggered meshes to define discrete divergence and gradient operators, allowing us to approximate complex diffusion operators while maintaining ellipticity. Our temporal discretization is based on the use of preconditioning to produce a highly efficient linearly implicit method with good stability properties. High order for time accurate simulations is obtained through the use of extrapolation or deferred correction procedures. We also discuss our techniques for computing stationary flames. The primary issue here is the automatic generation of initial approximations for the application of Newton's method. We use a novel time-stepping procedure, which allows the dynamic updating of the flame speed and forces the flame front towards a specified location. Numerical experiments are presented, primarily for the stationary flame problem. These illustrate the reliability of our techniques, and the dependence of the results on various code parameters.

Hagstrom, Thomas↗

DOE OSTI2022

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A 2 M (H 2 P 2 O 7 ) 2 •2H 2 O with either triclinic or orthorhombic crystal structure. The molecule H 2 P 2 O 7 is the dominant molecular unit, whereas A = (K, Rb, NH 4 , Tl), M = (Zn, Cu, Mg, Ni, Co, Mn), and H 2 O stand for the cation elements, transition metals, and the water molecules, respectively. The electronic structure, interatomic bonding, partial charge distribution, optical properties, and mechanical properties are investigated by first-principles calculations based on density functional theory (DFT). Most of these 21 crystals are theoretically investigated for the first time. The calculated results show a complex interplay between A, M, H 2 P 2 O 7 , and H 2 O, resulting in either metallic, half-metallic, or semi-conducting characteristics. The novel concept of total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals to correlate with the calculated properties, especially the mechanical properties. This work provides a large database for pyrophosphate crystals and a road map for potential applications of a wider variety of phosphates.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Chemical bonding in actinyl( V / VI ) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigation

The separation of minor actinides in their dioxocation (i.e., actinyl) form in high-valence oxidation states requires efficient ligands for their complexation. Here, in this work, we evaluate the complexation properties of actinyls including americyl, curyl, berkelyl, and californyl in their pentavalent and hexavalent oxidation states with the dipyriamethyrin ligand (L) using density functional theory calculations. The calculated bond parameters show shorter An&#x2550O yl bonds with covalent character and longer An–N bonds with ionic character. The bonding between the actinyl cation and the ligand anion shows a flow of charges from the ligand to actinyl in all [An V/VI O 2 –L] 1–/0 complexes. However, across the series, backdonation of charges from the metal to the ligand becomes prominent and stabilizes the complexes. The thermodynamic parameters in the gas phase and solution suggest that the complex formation reaction is spontaneous for [Cf V/VI O 2 –L] 1–/0 complexes and spontaneous at elevated temperatures (>298.15 K) for all other complexes. Spin–orbit corrections have a quantitative impact while the overall trend remains the same. Energy decomposition analysis (EDA) reveals that the interaction between actinyl and the ligand is mainly due to electrostatic contributions that decrease from Am to Cf along with an increase in orbital contributions due to the backdonation of charges from the actinyl metal center to the ligand that greatly stabilizes the Cf complex. The repulsive Pauli energy contribution is observed to increase in the case of [An V O 2 –L] 1– complexes from Am to Cf while a decrease is observed among [An VI O 2 –L] 0 complexes, showing minimum repulsion in [Cf VI O 2 –L] 0 complex formation. Overall, the hexavalent actinyl complexes show greater stability (increasing from Am to Cf) than their pentavalent counterparts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Application of Dislocation Theory to Minimize Defects in Artificial Solids Built with Nanocrystal Building Blocks

Conspectus. Oriented atomic attachment of colloidal inorganic nanocrystals represents a powerful synthetic method for preparing complex inorganic superstructures. Examples include fusion of nanocrystals into dimer and superlattice structures. If the attachment were perfect throughout, then the resulting materials would have single crystal-like alignment of the individual nanocrystals' atomic lattices. While individual colloidal nanocrystals typically are free of many defects, there are a multitude of pathways that can generate defects upon nanocrystal attachment. These attachment generated defects are typically undesirable, and thus developing strategies to favor defect-free attachment or heal defective interfaces are essential. There may also be some cases where attachment-derived defects are desirable. In this Account, we summarize our current understanding of how these defects arise, in order to offer guidance to those who are designing nanocrystal derived solids. The small size of inorganic nanocrystals means short diffusion lengths to the surface, which favor the formation of nanocrystal building blocks with pristine atomic structures. Upon attachment, however, there are numerous pathways that can lead to atomic scale defects, and bulk crystal dislocation theory provides an invaluable guide to understanding these phenomena. As an example, an atomic step edge can be incorporated into the interface leading to an extra half-plane of atoms, known as an edge dislocation. These dislocations can be well described by the Burgers vector description of dislocations, which geometrically identifies planes in which a dislocation can move. Our in situ measurements have verified that bulk dislocation theory predictions for 1D defects hold true at few-nanometer length scales in PbTe and CdSe nanocrystal interfaces. Ultimately, the applicability of dislocation theory to nanocrystal attachment enables the predictive design of attachment to prevent or facilitate healing of defects upon nanocrystal attachment. We applied similar logic to understand formation of planar (2D) defects such as stacking faults upon nanocrystal attachment. Again concepts from bulk crystal defect crystallography can identify attachment pathways that can prevent or deterministically form planar defects upon nanocrystal attachment. The concepts we discuss work well for identifying favorable attachment geometries for nanocrystal pairs ; however it is currently unclear how to translate these ideas to near-simultaneous multiparticle attachment. Geometric frustration, which prevents nanocrystal rotation, and yet-to-be considered defect generation pathways unique to multiparticle attachment complicate defect-free superlattice attachment. New imaging methods now allow for the direct observation of local attachment trajectories and may enable improved understanding of such multiparticle phenomena. With further refinement, a unified framework for understanding and ultimately eliminating structural defects in fused nanocrystal superstructures may well be achievable in coming years.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Parameterized anomalous transport model for current-carrying collisionless plasmas in pulsed power inertial confinement fusion

Current delivery in pulsed power inertial confinement fusion is influenced by collisionless current-carrying microturbulent plasmas, which are sourced from electrode surfaces. In this setting, the lower hybrid drift instability—triggered by plasma acceleration—is a leading candidate driver of difficult-to-predict momentum and energy transport. To characterize the nonlinear state of the microturbulent plasma, a parameterized anomalous transport model is developed for the instability, with analytic formulas for anomalous collision frequency, resistivity, and species heating rates. The formulas are expressed in terms of linear-theory variables and four dimensionless parameters that characterize the macroscopic plasma state. The model is built on linear theory analysis, power law analysis, and quasilinear theory analysis, and is validated using a series of nonlinear continuum kinetic Vlasov–Poisson simulations. The theoretical and computational investigation demonstrates that the anomalous collision frequency associated with the instability can be reliably approximated, within about a factor of five or better, by the unscaled linear theory growth rate of the fastest-growing wavenumber mode. This finding enables efficient calculation of anomalous resistivity and species heating rates over a wide range of plasma conditions, resulting in improved predictive capabilities.

Complex functions↗