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All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Robust control with structured perturbations

Two important problems in the area of control systems design and analysis are discussed. The first is the robust stability using characteristic polynomial, which is treated first in characteristic polynomial coefficient space with respect to perturbations in the coefficients of the characteristic polynomial, and then for a control system containing perturbed parameters in the transfer function description of the plant. In coefficient space, a simple expression is first given for the l(sup 2) stability margin for both monic and non-monic cases. Following this, a method is extended to reveal much larger stability region. This result has been extended to the parameter space so that one can determine the stability margin, in terms of ranges of parameter variations, of the closed loop system when the nominal stabilizing controller is given. The stability margin can be enlarged by a choice of better stabilizing controller. The second problem describes the lower order stabilization problem, the motivation of the problem is as follows. Even though the wide range of stabilizing controller design methodologies is available in both the state space and transfer function domains, all of these methods produce unnecessarily high order controllers. In practice, the stabilization is only one of many requirements to be satisfied. Therefore, if the order of a stabilizing controller is excessively high, one can normally expect to have a even higher order controller on the completion of design such as inclusion of dynamic response requirements, etc. Therefore, it is reasonable to have a lowest possible order stabilizing controller first and then adjust the controller to meet additional requirements. The algorithm for designing a lower order stabilizing controller is given. The algorithm does not necessarily produce the minimum order controller; however, the algorithm is theoretically logical and some simulation results show that the algorithm works in general.

Keel, Leehyun↗
DOE OSTI2023

Modeling the Impact of the Organic Aerosol Phase State on Multiphase OH Reactive Uptake Kinetics and the Resultant Heterogeneous Oxidation Timescale of Organic Aerosol in the Amazon Rainforest

Accurate predictions of chemical lifetime, i.e., oxidation timescale and change in the mass of organic aerosols (OAs) in atmospheric models, are critical to quantify the impacts of OA on aerosol–cloud interactions, radiative forcing, and air quality. The heterogeneous oxidation of OA by hydroxyl (OH) radicals is a key process governing OA mass changes during their oxidation. Recently, laboratory observations of the OH uptake coefficient (γ OH ) and heterogeneous reaction rate (k het,OH ) for different OA systems with varying phase states have been combined to develop a new parameterization of γ OH and k het,OH as a function of the OA phase state, i.e., viscosity (η OA ). Here, in this work, we use a recently published viscosity prediction framework to analyze the new γ OH and k het,OH parameterization with a box model. Subsequently, we implement this box model to predict γ OH and k het,OH over the Amazon rainforest in the dry-to-wet transition season with both significant biomass burning and biogenic influences. Relevant parameters within our box model are specified based on detailed regional model simulations over the Amazon using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem). η OA is predicted as a function of species volatility, OA composition (including water uptake) along with ambient relative humidity (RH), and temperature. Based on ambient conditions simulated by WRF-Chem over the entire atmospheric column, we use the box model to predict the upper bounds of the heterogeneous oxidation timescale of OA. Based on previous laboratory measurements, we assume that this heterogeneous OH oxidation causes fragmentation (carbon loss) of OA, followed by the evaporation of the fragmented molecules that results in the exponential decay of OA. We predict that the oxidation timescale of OA is ~1 month near the Earth’s surface in the pristine Amazonian background because of low OH concentrations. But OA is oxidized more rapidly within urban and wildfire plumes near the Earth’s surface with an order of magnitude higher OH concentrations compared to the pristine background, causing the simulated oxidation timescale of OA to be much shorter, ~3–4 days. At 3–5 km altitudes where biomass burning OA is predicted to be semisolid, the heterogeneous oxidation timescale is estimated as ~6 days to 3 weeks and decreases with increasing OH concentrations within plumes. We show that the simulated mass loss of OA is strongly size-dependent, where smaller particles oxidize more rapidly compared to larger particles due to their greater per-particle surface area-to-volume ratio. Increasing urbanization and deforestation in the Amazon in the future might increase OH concentrations in the background Amazon, causing faster oxidation of OA. At higher altitudes above liquid clouds, especially in the upper troposphere where temperatures approach ~250 K, future measurements are needed to reduce the uncertainties related to the mass loss of OA at colder temperatures and low relative humidity conditions due to its heterogeneous OH oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ionic Liquid‐Driven Modulation of DNA Brush Morphology on Nanoparticle Surfaces

Here, the morphology of DNA is strongly influenced by its surrounding environment, including factors such as pH, salt type and valency, and the presence of polymers. Inorganic salts are known to reduce the DNA chain length through mechanisms like electrostatic screening and ion bridging. In contrast, ionic liquids, a new class of organic salts, have previously been found to increase the DNA chain length, indicating a distinct mode of interaction between the ionic liquid and DNA chains. This study utilizes self-assembled DNA-AuNPs as a model system to examine changes in the DNA chain morphology and the nanoscale interaction mechanisms in an ionic liquid environment. The DNA chain lengths are measured in solution using X-ray scattering measurements at varying concentrations of two imidazolium ([$BMIM$] acetate and [$EMIM$] acetate) based ionic liquids. Additionally, Molecular Dynamics (MD) simulations are performed mimicking the experimental system. Our results suggest an interplay of electrostatic and groove-binding interactions governing the DNA chain morphology, which depends on IL concentration and the composition of the DNA chains. It has been found that for DNA chains with majority ssDNA, electrostatic interaction dominate, however with increasing composition of double strands, the DNA chains exhibit compaction due to a non-electrostatic hydrophobic groove-binding mechanism.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials

Microscopes utilizing convergent electron and ion beams are emerging as powerful tools for both imaging and manipulating two-dimensional materials with atomic resolution, allowing the ultimate limits of nanofabrication to be realized. In this chapter, we detail the use of time-dependent electronic structure theory to determine the excited state properties and reactivity of functionalized graphene nanostructures. A time-dependent density functional theory treatment of electronic excitations of materials is presented, with specific emphasis on predicting the position-dependent electronic response of two-dimensional nanomaterials to electron beams. The method is demonstrated in a study highlighting the important role that electronic excitation can play in opening reaction pathways relevant to atomically precise defect manipulation in graphene. Finally, we provide some perspective on future development directions for methods of simulating nonequilibrium electronic and vibrational dynamics induced by electron/ion beams.

Lingerfelt, David↗
DOE OSTI2026

Benchmarking State-of-the-Art Theory and Empirical Models of Pionless Neutrino-Argon Scattering in GENIE

Neutrino event generators require a delicate balance between theory and empirically-driven models to achieve reliable simulations. GENIE is the most commonly used generator, bridging theory and experiment in modern neutrino physics. Its flexible framework makes it ideal for comparing different models across all aspects of neutrino interactions—from the nuclear ground state and primary vertex to final-state interactions. Recently, GENIE has incorporated several state-of-the-art, theory-driven models, including spectral-function descriptions of the nuclear ground state, axial form factors from first-principles lattice QCD calculations, and the Liège intranuclear cascade model for simulating final-state interactions. Compared to the previous baseline models in GENIE—such as the local Fermi gas, dipole-like axial form factor, and hA final-state interaction model—the new implementations are more physically realistic and incorporate more complete physics, including nuclear de-excitation. This poster presents the implementation of new models in GENIE and their performance in comparisons among these models against recent MicroBooNE cross-section measurements.

Liu, Liang [Fermilab] (ORCID:000000026753925X)↗
DOE OSTI2026

Benchmarking State-of-the-Art Theory and Empirical Models of Pionless Neutrino-Argon Scattering in GENIE

Neutrino event generators require a delicate balance between theory and empirically-driven models to achieve reliable simulations. GENIE is the most commonly used generator, bridging theory and experiment in modern neutrino physics. Its flexible framework makes it ideal for comparing different models across all aspects of neutrino interactions—from the nuclear ground state and primary vertex to final-state interactions. Recently, GENIE has incorporated several state-of-the-art, theory-driven models, including spectral-function descriptions of the nuclear ground state, axial form factors from first-principles lattice QCD calculations, and the Liège intranuclear cascade model for simulating final-state interactions. Compared to the previous baseline models in GENIE—such as the local Fermi gas, dipole-like axial form factor, and hA final-state interaction model—the new implementations are more physically realistic and incorporate more complete physics, including nuclear de-excitation. This poster presents the implementation of new models in GENIE and their performance in comparisons among these models against recent MicroBooNE cross-section measurements.

Liu, Liang [Fermilab] (ORCID:000000026753925X)↗
NASA NTRS1990

Theoretical study of the A 3Sigma(-)-X 3Pi transition in SiC

A theoretical study of the A 3Sigma(-)-X 3Pi infrared transition in SiC is presented using atomic natural orbital Gaussian basis sets in conjuction with multireference configuration interaction calculations. Dipole moment functions have been computed for both states as well as the A-X electronic transition moment function. The calculations predict that T(00) is 3700 + or - 200/cm, so that the transition recently observed in emission near 4500/cm and assigned to the 0-0 band of the A 3Sigma(-)-X 3Pi system of SiC is actually the 1-0 band.

Langhoff, Stephen R.↗
NASA NTRS1990

Evaluation and selection of assembly plans

Two criteria are introduced for the evaluation and selection of assembly plans. The first criterion is to maximize the number of different sequences encompassed by the assembly plan. The second criterion is to maximize the amount of parallelism (i.e., simultaneity) that is possible in the execution of the assembly tasks. While the metrics corresponding to the criteria used in previous work can be expressed as a sum of terms, each being a function of a task or a state, the metrics corresponding to the criteria introduced are more complex functions of the whole assembly plan. An algorithm that performs a heuristic search for the best assembly plan over the AND/OR graph representation of assembly plans introduced in previous work is presented. Admissible heuristics for each of the two criteria are presented.

Homem De Mello, L. S.↗
NASA NTRS1992

Derivation and application of hard deadlines for real-time control systems

The computation-time delay in the feedback controller of a real-time control system may cause failure to update the control input during one or more sampling periods. If this delay exceeds a certain limit called a hard deadline, either the necessary conditions for system stability are violated or the system leaves the allowed state-space. In such a case a dynamic failure is said to occur to the system. A method for calculating the hard deadlines in linear time-invariant control systems by considering system stability and the allowed state-space is presented. To derive necessary conditions for (asymptotic) system stability, the state difference equation is modified based on an assumed maximum delay and the probability distribution of delays whose magnitudes are less than, or equal to, the assumed maximum delay. Moreover, the allowed state-space - which is derived from given input and state constraints - is used to calculate the hard deadline as a function of time and the system state. A one-shot delay model in which a single event causes a dynamic failure is also considered. The knowledge of hard deadline is then applied to the design of error recovery in a triple modular redundant (TMR) controller computer.

Shin, Kang G.↗
NASA NTRS2018

Multidisciplinary Design Optimization and Cruise Mach Number Study of Truss-Braced Wing Aircraft

The Subsonic Ultra Green Aircraft Research (SUGAR) Phase III was led by Dr. Rakesh K. Kapania and Dr. Joseph A. Schetz at the Multidisciplinary Analysis and Design Center for Advanced Vehicles, Department of Aerospace and Ocean Engineering, Virginia Tech, Blacksburg VA. The research was performed from December 2014 to December 2015. Three major areas were investigated: Multidisciplinary Design Optimization (MDO) studies of truss braced wing (TBW) and strut braced wing (SBW) vehicles at cruise Mach numbers of 0.7 and 0.8 for a flight mission similar to current market single aisle configurations. The performance and the characteristics of the optimized vehicles were compared to the SUGAR Phase II TBW vehicle. These results were obtained without applying any of the extended transonic aerodynamic and aeroelastic tools that will be discussed later. It was found that the cruise Mach number has a large effect on the best “truss” configuration. At Mach 0.7, an SBW has a better fuel consumption and better take-off gross weight (TOGW). However, at Mach 0.8, the TBW is superior because the jury strut aids in satisfying the flutter constraint; Two-dimensional, steady, transonic aerodynamic analysis of the Boeing Airfoil J (BACJ) airfoil was performed for a range of thickness ratios, Mach numbers and lift coefficients. Reynolds-averaged Navier-Stokes (RANS) equations were solved to obtain the lift-curve slope, wave drag coefficient, the location of the center of pressure and to predict the separation at the trailing edge, which may lead to buffeting. One of the goals was to develop a database of lift-curve slope and the location of center of pressure, which could be used in a transonic aeroelastic analysis. Another goal was to compare the wave drag coefficients to those predicted by Lock’s fourth-power law and also to compare the transonic effects obtained from RANS simulations to those predicted by the Korn equations. A third goal was to develop a buffet boundary, which can be integrated into the MDO framework to prevent the optimized designs from probable buffeting; A state-space transonic aeroelastic analysis tool was developed, which can incorporate the nonlinear transonic effects in the unsteady aerodynamics but is yet computationally cheap when used within the VT MDO framework. The aeroelastic analysis uses Leishman- Beddoes (LB) indicial functions, which generated a state-space representation of the aeroelastic system. The indicial functions allow the incorporation of data for steady lift-curve slope and location of the center of pressure. Thus, the steady transonic effects are included, and the unsteady aerodynamic responses are a linearization about the steady results. The aeroelastic approach discretizes the wing into numerous strips, which results in a large eigenvalue problem as each strip has eight augmented aerodynamic states as per the LB theory. Thus, to reduce the computation expense, a reduced order model (ROM) was developed. The approach was validated using a few examples.

Kapania, Rakesh K.↗
DOE OSTI2025

Melting down a tetraquark: D*D(*) interactions and T c c ( 3875 ) + in a hot environment

We discuss the modification of the properties of the tetraquark-like and its heavy quark spin partner, immersed in a hot bath of pions. We consider these exotic states as purely isoscalar DD* and D*D* S-wave bound states, respectively. Finite temperature effects are incorporated through the D and D* state-of-the-art thermal spectral functions calculated in [G. Montana et al., Phys. Rev. D, 102 (2020) 096020], using the imaginary-time formalism. We find important modifications of the DD* and D*D* scattering amplitudes already for MeV, and show that the hot-bath lineshapes of these tetraquark-like states strongly depend on their Weinberg molecular content. We find that the thermal and spectral functions change more rapidly with temperature for high molecular probabilities P0. For large values of P0, the widths significantly increase with temperature, leading to the melting of these exotic states for temperatures larger than 80 MeV. For small molecular components, the changes in the spectral functions of these states due to temperature become significantly less important. All these results show that any future experimental determination of the D(*)D* scattering amplitudes at finite temperature will provide valuable insights into the molecular content of the and exotics.

Montesinos, V. (ORCID:0000000261862777)↗
DOE OSTI2020

Spatial and momentum imaging of the pion and kaon

We determine the leading Fock state light front wave functions (LFWFs) of the pion and kaon via light front projections of the covariant Bethe-Salpeter wave function. Using these LFWFs we study the multidimensional images of the valence quarks in the pion and kaon that are provided by their generalized parton distribution functions (GPDs) and transverse momentum dependent parton distribution functions (TMDs). Moments of the GPDs are taken to obtain the electromagnetic and gravitational form factors of the pion and kaon, and comparisons to available experimental and lattice data are made. Highlights from this study include predictions that the mean-squared impact parameter for the quarks in the pion and kaon are: ( b T 2 ) u π = 0.11 fm 2 , ( b T 2 ) s K = 0.08 fm 2 , and ( b T 2 ) u K = 0.13 fm 2 , and therefore the s quark in the kaon is much closer to the center of transverse momentum than the u quark. From the electromagnetic and gravitational form factors we find that the light-cone energy radii are about 60% smaller than the light-cone charge radii for each quark sector in the pion and kaon. A quantitative measure of the importance of the leading Fock state is obtained via comparison with a full Dyson-Schwinger equations calculation (containing an infinite tower of Fock states) for the pion form factor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Denoising and Extension of Response Functions in the Time Domain

Response functions of quantum systems, such as electron Green’s functions, magnetic, or charge susceptibilities, describe the response of a system to an external perturbation. They are the central objects of interest in field theories and quantum computing and measured directly in experiment. Further, response functions are intrinsically causal. In equilibrium and steady-state systems, they correspond to a positive spectral function in the frequency domain. Since response functions define an inner product on a Hilbert space and thereby induce a positive definite function, the properties of this function can be used to reduce noise in measured data and, in equilibrium and steady state, to construct positive definite extensions for data known on finite time intervals, which are then guaranteed to correspond to positive spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quasifragmentation functions in the massive Schwinger model

We introduce the concept of the quark quasifragmentation function (qFF) using an equal-time and spatially boosted form of the Collins-Soper fragmentation function where the out-meson fragment is replaced by the current asymptotic condition. We derive the qFF for a fermion in two-dimensional quantum electrodynamics (QED2) using the Kogut-Susskind Hamiltonian after a mapping onto spin qubits in a spatial lattice with open boundary conditions. This form is suitable for quantum computations. We compute the qFF by exact diagonalization of the spin Hamiltonian. The results are compared to the qFF following from the Drell-Levy-Yan result for QED2, both at strong and weak coupling, and to two-dimensional quantum chromodynamics in the lowest Fock approximation.

Fragmentation functions↗
DOE OSTI2026

Comparative study on the formation of Cr and Ti ohmic contacts to (001) β -Ga 2 O 3

Here, a comparative study of Cr/Au and Ti/Au ohmic contacts on (001) β-Ga 2 O 3 was conducted. The electrical behavior from current-voltage measurements and the interfacial composition and microstructure as determined from high-resolution transmission electron microscopy (TEM) with energy dispersive x-ray analysis were compared for the different contacts at selected points in an annealing series (300–700 °C, 1 min. anneals in N 2 ). Cr/Au contacts became ohmic at temperatures (300–350 °C) approximately 50–100 °C lower than Ti/Au contacts (400–450 °C). Cr/Au and Ti/Au contacts demonstrated optimal ohmic behavior (lowest resistance) when annealed to 450–500 and 500–600 °C, respectively, with Ti/Au contacts yielding a lower total resistance than Cr/Au. Cross-sectional TEM images of Cr/Au contacts annealed at 450 °C revealed the presence of Au nanoclusters at the Ga 2 O 3 interface and CrO x layers at both the top of the contact and the Ga 2 O 3 interface. Whereas TiO x also formed at the top and bottom interfaces in 450 °C-annealed Ti/Au contacts, the TiO x surface layer appeared to be variable in thickness and/or discontinuous, unlike the CrO x surface layer. Au nanoclusters were not detected at the interface in the Ti/Au contacts. The interdiffusion and oxidation observed in both contact metallizations point to the need for diffusion barriers that may allow these contacts to be used in future Ga 2 O 3 -based devices that operate at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simplifying activations with linear approximations in neural networks

A key step in Neural Networks is activation. Among the different types of activation functions, sigmoid, tanh, and others involve the usage of exponents for calculation. From a hardware perspective, exponential implementation implies the usage of Taylor series or repeated methods involving many addition, multiplication, and division steps, and as a result are power-hungry and consume many clock cycles. We implement a piecewise linear approximation of the sigmoid function as a replacement for standard sigmoid activation libraries. This approach provides a practical alternative by leveraging piecewise segmentation, which simplifies hardware implementation and improves computational efficiency. In this paper, we detail piecewise functions that can be implemented using linear approximations and their implications for overall model accuracy and performance gain. Our results show that for the DenseNet, ResNet, and GoogLeNet architectures, the piecewise linear approximation of the sigmoid function provides faster execution times compared to the standard TensorFlow sigmoid implementation while maintaining comparable accuracy. Specifically, for MNIST with DenseNet, accuracy reaches 99.91% (Piecewise) vs. 99.97% (Base) with up to 1.31x speedup in execution time. For CIFAR-10 with DenseNet, accuracy improves to 98.97% (Piecewise) vs. 99.40% (Base) while achieving 1.24x faster execution. Similarly, for CIFAR-100 with DenseNet, the accuracy is 97.93% (Piecewise) vs. 98.39% (Base), with a 1.18x execution time reduction. These results confirm the proposed method’s capability to efficiently process large-scale datasets and computationally demanding tasks, offering a practical means to accelerate deep learning models, including LSTMs, without compromising accuracy.

Activation function↗
DOE OSTI2025

Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn 4 in Alkaline HER

Semimetal PtSn 4 has been experimentally demonstrated as a promising topological electrocatalyst for the hydrogen evolution reaction (HER) under both acidic and alkaline conditions. While two possible mechanisms have been proposed to explain its activity, the role of its surface states in HER remains unclear. It is indeed in question how the surface states of this alloy evolve as HER proceeds. In this study, we investigate the surface termination that sustains conducting surface states on PtSn 4 , and we track their evolution during HER catalysis. We show that a reconstructed surface with a Sn-poor termination reproduces the scanning tunneling microscopy pattern observed in experiments and sustains a conducting surface. Through phase diagram and geometric structure analysis, we outline the HER profile following the Volmer–Heyrovsky mechanism. As hydrogen atoms adsorb onto the surface, the structure undergoes further reconstruction to an equilibrium phase with a coverage of two hydrides per unit cell. Meanwhile, the surface electronic bands evolve in response to interactions with the adsorbed hydrogen atoms. A hybridization diagram is further proposed for understanding the surface state evolution based on wave function and chemical bonding analyses. While the Pt atoms serve as conventional sites for hydrogen binding, the surface states of PtSn 4 are essential for stabilizing the hydrogen antibonding states via in-phase electronic interactions with the Sn components. This stabilization results in frontier surface bands that are responsible for driving the HER catalysis. Here, our findings provide a detailed description for the direct involvement of surface states on PtSn4 when employed as a catalyst for HER.

catalysts↗
NASA NTRS1988

Theoretical study of the scandium and yttrium halides

The X1Sigma(+) ground states and a3Delta excited states of the diatomic halides of Sc and Y are characterized theoretically, using the SDCI coupled-pair functional method and the state-averaged CASSCF method to determine the spectroscopic constants and related properties. The techniques employed are discussed, and the results are presented in extensive tables. The dissociation energies are given as D0 = 6.00 eV for ScF, 4.55 eV for ScCl, 3.90 eV for ScBr, 6.72 eV for YF, 5.36 eV for YCl, and 4.74 eV for YBr.

Langhoff, Stephen R.↗