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NASA NTRS1971

Analysis of solar ultraviolet lines

The formation of the strongest ultra-violet emission lines of Mg II, O I, C II, and C III in the solar atmosphere is studied in detail. The equations of statistical equilibrium and radiative transfer for each ion are solved using a general computer program that is capable of solving non-LTE line-formation problems for arbitrary atmospheric and atomic models. Interpreting the results in terms of the structure of the solar atmosphere, it is concluded that the HSRA atmosphere has a temperature too low by about 500 K near h = 1100 km and that a temperature plateau with T sub e approximately = 18,000 K and width close to 60 km exists in the upper chromosphere. The structure of the solar atmosphere in the range 20,000 to 100,000 K and the effects of microturbulence on the formation of lines are also investigated. Approximate analytic line-formation problems are solved, and more exact solutions are derived later. An attempt is made to make the best possible fit to the Ca II K line center-to-limb profiles with a one-component atmosphere, with an assumed source function and microturbulent velocity.

Chipman, E.↗

NASA NTRS2008

Scripting Module for the Satellite Orbit Analysis Program (SOAP)

This add-on module to the SOAP software can perform changes to simulation objects based on the occurrence of specific conditions. This allows the software to encompass simulation response of scheduled or physical events. Users can manipulate objects in the simulation environment under programmatic control. Inputs to the scripting module are Actions, Conditions, and the Script. Actions are arbitrary modifications to constructs such as Platform Objects (i.e. satellites), Sensor Objects (representing instruments or communication links), or Analysis Objects (user-defined logical or numeric variables). Examples of actions include changes to a satellite orbit ( v), changing a sensor-pointing direction, and the manipulation of a numerical expression. Conditions represent the circumstances under which Actions are performed and can be couched in If-Then-Else logic, like performing v at specific times or adding to the spacecraft power only when it is being illuminated by the Sun. The SOAP script represents the entire set of conditions being considered over a specific time interval. The output of the scripting module is a series of events, which are changes to objects at specific times. As the SOAP simulation clock runs forward, the scheduled events are performed. If the user sets the clock back in time, the events within that interval are automatically undone. This script offers an interface for defining scripts where the user does not have to remember the vocabulary of various keywords. Actions can be captured by employing the same user interface that is used to define the objects themselves. Conditions can be set to invoke Actions by selecting them from pull-down lists. Users define the script by selecting from the pool of defined conditions. Many space systems have to react to arbitrary events that can occur from scheduling or from the environment. For example, an instrument may cease to draw power when the area that it is tasked to observe is not in view. The contingency of the planetary body blocking the line of sight is a condition upon which the power being drawn is set to zero. It remains at zero until the observation objective is again in view. Computing the total power drawn by the instrument over a period of days or weeks can now take such factors into consideration. What makes the architecture especially powerful is that the scripting module can look ahead and behind in simulation time, and this temporal versatility can be leveraged in displays such as x-y plots. For example, a plot of a satellite s altitude as a function of time can take changes to the orbit into account.

Carnright, Robert↗

DOE OSTI2021

Superconductivity of incoherent electrons in the Yukawa Sachdev-Ye-Kitaev model

We study a model of N fermions in a quantum dot, coupled to M bosons by a disorder-induced complex Yukawa coupling [Yukawa Sachdev-Ye-Kitaev (SYK) model], in order to explore the interplay between non-Fermi liquid and superconductivity in a strongly coupled, (quantum-)critical environment. We analyze the phase diagram of the model for an arbitrary complex interaction and arbitrary ratio of N/M, with special focus on the two regimes of non-Fermi-liquid behavior: an SYK-like behavior with a power-law frequency dependence of the fermionic self-energy and an impuritylike behavior with frequency independent self-energy. We show that the crossover between the two can be reached by varying either the strength of the fermion-boson coupling or the ratio M/N. We next argue that in both regimes the system is unstable to superconductivity if the strength of time-reversal-symmetry-breaking disorder is below a certain threshold. We show how the corresponding onset temperatures vary between the two regimes. We argue that the superconducting state is highly unconventional with an infinite set of minima of the condensation energy at T = 0, corresponding to topologically different gap functions. We discuss in detail similarities and differences between this model and the model of dispersion-full fermions tuned to a metallic quantum-critical point, with an effective singular dynamical interaction V(Ω) ∝ 1/|Ω| γ (the γ model).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

ZND Verification Tests for Reactive Burn Models in FLAG

The ZND theory, named after Zeldovich, von Neumann, and Doering, provides a simple model for one-dimensional ideal steady-state detonation. It assumes that the detonation wave front starts with a shock that is a discontinuous jump and is followed by a finite-length reaction zone. Reactive burn (also called reactive flow) models are based on ZND theory, as they model the shock initiation and detonation process with a finite reaction rate. The ZND wave propagation test is essentially the only available test case where an analytic solution exists for verification of reactive burn models in numerical codes. However, there are extensions and variants of the ZND test that have been devised for verification of multidimensional flows. The objective of this work is to provide verification of the reactive burn models currently implemented in the Lagrangian hydrocode FLAG and investigate the influence of mesh resolution, artificial viscosity models, and the Arbitrary Lagrangian-Eulerian (ALE) Euler relaxer on the simulation results. The burn models of interest are the Wescott-Stewart-Davis (WSD) model, the Scaled Uniform Reactive Flow (SURF) model (specifically with the SURFplus model extension), and the Arrhenius shock temperature state dependent WSD (AWSD) model. Previously, Ralph Menikoff has used ZND tests for verification of the SURF and SURFplus models in the Eulerian hydrocode xRAGE. The ZND tests here are somewhat different than the approach by Menikoff. In particular, we use a piston-driven ZND detonation wave (via a prescribed constant velocity boundary condition) in a Lagrangian framework whereas Menikoff had a ZND wave followed by a invariant rarefaction wave. The xRAGE simulations were carried out on uniform grids and adaptive mesh refinement (AMR) grids. Although AMR was recently implemented in FLAG and now fully functional for 2D simulations, it will not be evaluated with ZND tests at this time. Some work has been done previously for validating the reactive burn models in FLAG. For example, the validation studies of SURF with shock-to-detonation (SDT) tests, cylinder tests, and gap-stick tests. Further validation of the AWSD, WSD, and SURF models is described in for SDT, multi-shock, cylinder, and corner-turning tests. Recently, a large parameter study with approximately twenty SDT tests was performed to validate the AWSD, WSD, SURF, and SURFplus models while also investigating mesh resolution and artificial viscosity settings. To the best of our knowledge, the current work represents the first documented verification of these burn models in FLAG. The reader should note that many of the tables and figures in this report use units of cm/g/µs, which are the default units for FLAG. However, some lengths and velocities are expressed in µm and mm/µs, respectively, which are typical units for detonation analyses.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

NASA NTRS2017

A Compilation of MATLAB Scripts and Functions for MACGMC Analyses

The primary aim of the current effort is to provide scripts that automate many of the repetitive pre- and post-processing tasks associated with composite materials analyses using the Micromechanics Analysis Code with the Generalized Method of Cells. This document consists of a compilation of hundreds of scripts that were developed in MATLAB (The Mathworks, Inc., Natick, MA) programming language and consolidated into 16 MATLAB functions. (MACGMC). MACGMC is a composite material and laminate analysis software code developed at NASA Glenn Research Center. The software package has been built around the generalized method of cells (GMC) family of micromechanics theories. The computer code is developed with a user-friendly framework, along with a library of local inelastic, damage, and failure models. Further, application of simulated thermo-mechanical loading, generation of output results, and selection of architectures to represent the composite material have been automated to increase the user friendliness, as well as to make it more robust in terms of input preparation and code execution. Finally, classical lamination theory has been implemented within the software, wherein GMC is used to model the composite material response of each ply. Thus, the full range of GMC composite material capabilities is available for analysis of arbitrary laminate configurations as well. The pre-processing tasks include generation of a multitude of different repeating unit cells (RUCs) for CMCs and PMCs, visualization of RUCs from MACGMC input and output files and generation of the RUC section of a MACGMC input file. The post-processing tasks include visualization of the predicted composite response, such as local stress and strain contours, damage initiation and progression, stress-strain behavior, and fatigue response. In addition to the above, several miscellaneous scripts have been developed that can be used to perform repeated Monte-Carlo simulations to enable probabilistic simulations with minimal manual intervention. This document is formatted to provide MATLAB source files and descriptions of how to utilize them. It is assumed that the user has a basic understanding of how MATLAB scripts work and some MATLAB programming experience.

Materials Engineering↗

NASA NTRS1991

Modes of interconnected lattice trusses using continuum models, part 1

This represents a continuing systematic attempt to explore the use of continuum models--in contrast to the Finite Element Models currently universally in use--to develop feedback control laws for stability enhancement of structures, particularly large structures, for deployment in space. We shall show that for the control objective, continuum models do offer unique advantages. It must be admitted of course that developing continuum models for arbitrary structures is no easy task. In this paper we take advantage of the special nature of current Large Space Structures--typified by the NASA-LaRC Evolutionary Model which will be our main concern--which consists of interconnected orthogonal lattice trusses each with identical bays. Using an equivalent one-dimensional Timoshenko beam model, we develop an almost complete continuum model for the evolutionary structure. We do this in stages, beginning only with the main bus as flexible and then going on to make all the appendages also flexible-except for the antenna structure. Based on these models we proceed to develop formulas for mode frequencies and shapes. These are shown to be the roots of the determinant of a matrix of small dimension compared with mode calculations using Finite Element Models, even though the matrix involves transcendental functions. The formulas allow us to study asymptotic properties of the modes and how they evolve as we increase the number of bodies which are treated as flexible. The asymptotics, in fact, become simpler.

Balakrishnan, A. V.↗

DOE OSTI2025

Differential equations for cosmological correlators

Cosmological fluctuations retain a memory of the physics that generated them in their spatial correlations. The strength of correlations varies smoothly as a function of external kinematics, which is encoded in differential equations satisfied by cosmological correlation functions. In this work, we provide a broader perspective on the origin and structure of these differential equations. As a concrete example, we study conformally coupled scalar fields in a power-law cosmology. The wavefunction coefficients in this model have integral representations, with the integrands being the product of the corresponding flat-space results and “twist factors” that depend on the cosmological evolution. Similar twisted integrals arise for loop amplitudes in dimensional regularization, and their recent study has led to the discovery of rich mathematical structures and powerful new tools for computing multi-loop Feynman integrals in quantum field theory. The integrals of interest in cosmology are also part of a finite-dimensional basis of master integrals, which satisfy a system of first-order differential equations. We develop a formalism to derive these differential equations for arbitrary tree graphs. The results can be represented in graphical form by associating the singularities of the differential equations with a set of graph tubings. Upon differentiation, these tubings grow in a local and predictive fashion. In fact, a few remarkably simple rules allow us to predict — by hand — the equations for all tree graphs. While the rules of this “kinematic flow” are defined purely in terms of data on the boundary of the spacetime, they reflect the physics of bulk time evolution. We also study the analogous structures in tr ϕ 3 theory, and see some glimpses of hidden structure in the sum over planar graphs. This suggests that there is an autonomous combinatorial or geometric construction from which cosmological correlations, and the associated spacetime, emerge.

Cosmological models↗

NASA NTRS2008

Development of a New Data Tool for Computing Launch and Landing Availability with Respect to Surface Weather

The Marshall Space Flight Center Natural Environments Branch has a long history of expertise in the modeling and computation of statistical launch availabilities with respect to weather conditions. Their existing data analysis product, the Atmospheric Parametric Risk Assessment (APRA) tool, computes launch availability given an input set of vehicle hardware and/or operational weather constraints by calculating the climatological probability of exceeding the specified constraint limits, APRA has been used extensively to provide the Space Shuttle program the ability to estimate impacts that various proposed design modifications would have to overall launch availability. The model accounts for both seasonal and diurnal variability at a single geographic location and provides output probabilities for a single arbitrary launch attempt. Recently, the Shuttle program has shown interest in having additional capabilities added to the APRA model, including analysis of humidity parameters, inclusion of landing site weather to produce landing availability, and concurrent analysis of multiple sites, to assist in operational landing site selection. In addition, the Constellation program has also expressed interest in the APRA tool, and has requested several additional capabilities to address some Constellation-specific issues, both in the specification and verification of design requirements and in the development of operations concepts. The combined scope of the requested capability enhancements suggests an evolution of the model beyond a simple revision process. Development has begun for a new data analysis tool that will satisfy the requests of both programs. This new tool, Probabilities of Atmospheric Conditions and Environmental Risk (PACER), will provide greater flexibility and significantly enhanced functionality compared to the currently existing tool.

Burns, K. Lee↗

NASA NTRS1961

The General Equations of Equilibrium of Rotationally Symmetric Membranes and some Static Solutions for Uniform Centrifugal Loading

The general equations of equilibrium of a rotationally symmetrical body undergoing large arbitrary deflections but small strains are derived by means of the principle of virtual work. All deflections are referred to a reference surface which, in general, may be taken to coincide with any intermediate state of the membrane. Static solutions of the general equations for steadily rotating membranes are considered for the cases in which the final or the initial configuration of the membrane is specified. For problems in which the final configuration is specified, conditions are given under which such a configuration is obtainable from a stress-free initial state. Such conditions being satisfied, it is shown that the stresses and radial displacements are determinate while axial displacements may be obtained by quadrature. For problems in which the initial configuration is given, the determination of the stresses and deflections is reduced to the solution of a second-order nonlinear differential equation for a stress function. An approximate method of solution based on boundary-layer considerations is presented for the case of a spinning sphere of constant thickness. Specific examples are given for both classes of problems.

Simmonds, James G.↗

NASA NTRS1996

Element Library for Three-Dimensional Stress Analysis by the Integrated Force Method

The Integrated Force Method, a recently developed method for analyzing structures, is extended in this paper to three-dimensional structural analysis. First, a general formulation is developed to generate the stress interpolation matrix in terms of complete polynomials of the required order. The formulation is based on definitions of the stress tensor components in term of stress functions. The stress functions are written as complete polynomials and substituted into expressions for stress components. Then elimination of the dependent coefficients leaves the stress components expressed as complete polynomials whose coefficients are defined as generalized independent forces. Such derived components of the stress tensor identically satisfy homogenous Navier equations of equilibrium. The resulting element matrices are invariant with respect to coordinate transformation and are free of spurious zero-energy modes. The formulation provides a rational way to calculate the exact number of independent forces necessary to arrive at an approximation of the required order for complete polynomials. The influence of reducing the number of independent forces on the accuracy of the response is also analyzed. The stress fields derived are used to develop a comprehensive finite element library for three-dimensional structural analysis by the Integrated Force Method. Both tetrahedral- and hexahedral-shaped elements capable of modeling arbitrary geometric configurations are developed. A number of examples with known analytical solutions are solved by using the developments presented herein. The results are in good agreement with the analytical solutions. The responses obtained with the Integrated Force Method are also compared with those generated by the standard displacement method. In most cases, the performance of the Integrated Force Method is better overall.

Kaljevic, Igor↗

NASA NTRS1996

A New Higher-Order Composite Theory for Analysis and Design of High Speed Tilt-Rotor Blades

A higher-order theory is developed to model composite box beams with arbitrary wall thicknesses. The theory, based on a refined displacement field, represents a three-dimensional model which approximates the elasticity solution. Therefore, the cross-sectional properties are not reduced to one-dimensional beam parameters. Both inplane and out-of-plane warping are automatically included in the formulation. The model accurately captures the transverse shear stresses through the thickness of each wall while satisfying all stress-free boundary conditions. Several numerical results are presented to validate the present theory. The developed theory is then used to model the load carrying member of a tilt-rotor blade which has thick-walled sections. The composite structural analysis is coupled with an aerodynamic analysis to compute the aeroelastic stability of the blade. Finally, a multidisciplinary optimization procedure is developed to improve the aerodynamic, structural and aeroelastic performance of the tilt-rotor aircraft. The Kreisselmeier-Steinhauser function is used to formulate the multiobjective function problem and a hybrid approximate analysis is used to reduce the computational effort. The optimum results are compared with the baseline values and show significant improvements in the overall performance of the tilt-rotor blade.

McCarthy, Thomas Robert↗

DOE OSTI2026

Intelligent Experiments through Real-Time AI: Fast Data Processing and Autonomous Detector Control for High-Energy Nuclear Experiments

The aim of this project is to develop software and hardware for fast real-time data processing and autonomous detector control and calibration for the sPHENIX and the future EIC experiments. Below summarizes Georgia Tech team efforts in the past year: 1. We developed a real-time clustering algorithm and FPGA-based pipeline architecture for processing fired pixel data from ALPIDE sensors in sPHENIX experiments. Our Columnar Clustering Co-Design introduces a hardware-aware, stream-friendly approach that segments pixel data by column pairs using a Column Pair Clustering (CPC) strategy, followed by Cluster Stitching to merge adjacent subclusters. Implemented in Vitis HLS, the pipeline comprises five stages—read-in, subclustering, stitching, analysis, and write-out—connected by tagged HLS streams with custom end-of-event signaling for robust synchronization. We designed a pipelined dataflow model optimized for throughput, low latency, and minimal buffering, enabling scalable clustering across events of arbitrary size. Our system maintains spatial precision via center-of-mass and shape key extraction and efficiently handles edge cases such as fragmented or nested clusters. Compared against DBSCAN in both software and hardware, our approach demonstrates competitive performance under FPGA constraints. 2. We also conducted a comprehensive algorithm-to-hardware co-design of connected component analysis tailored for sPHENIX experiments, focusing on real-time, low-latency processing using FPGAs and High-Level Synthesis (HLS). Starting from a Python-based particle tracking pipeline, the team translated the core logic—graph traversal via DFS and Union-Find—into an HLS-compatible C++ model, replacing dynamic memory and recursion with static arrays and pipelined control flow. The final design includes a fully streamed and dataflow-compatible Union-Find kernel optimized across five iterations, incorporating loop pipelining, array partitioning, AXI/FIFO interface tuning, and function flattening. Experimental results show up to 14.8× speedup over the CPU baseline, reducing per-graph latency to 1.58 μs and demonstrating strong resource efficiency with only ~7k LUTs and zero BRAM usage. The design maintains functional correctness against the Python reference using a Python-based C-simulation framework and Mean Squared Error metrics. This work validates the potential of HLS-driven FPGA designs for edge-level HEP data acquisition, laying a scalable foundation for future integration with real-time detector pipelines and multi-graph processing systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1989

Semidiscrete Galerkin modelling of compressible viscous flow past a circular cone at incidence

A numerical study of the laminar and compressible boundary layer, about a circular cone in a supersonic free stream, is presented. It is thought that if accurate and efficient numerical schemes can be produced to solve the boundary layer equations, they can be joined to numerical codes that solve the inviscid outer flow. The combination of these numerical codes is competitive with the accurate, but computationally expensive, Navier-Stokes schemes. The primary goal is to develop a finite element method for the calculation of 3-D compressible laminar boundary layer about a yawed cone. The proposed method can, in principle, be extended to apply to the 3-D boundary layer of pointed bodies of arbitrary cross section. The 3-D boundary layer equations governing supersonic free stream flow about a cone are examined. The 3-D partial differential equations are reduced to 2-D integral equations by applying the Howarth, Mangler, Crocco transformations, a linear relation between viscosity, and a Blasius-type of similarity variable. This is equivalent to a Dorodnitsyn-type formulation. The reduced equations are independent of density and curvature effects, and resemble the weak form of the 2-D incompressible boundary layer equations in Cartesian coordinates. In addition the coordinate normal to the wall has been stretched, which reduces the gradients across the layer and provides high resolution near the surface. Utilizing the parabolic nature of the boundary layer equations, a finite element method is applied to the Dorodnitsyn formulation. The formulation is presented in a Petrov-Galerkin finite element form and discretized across the layer using linear interpolation functions. The finite element discretization yields a system of ordinary differential equations in the circumferential direction. The circumferential derivatives are solved by an implicit and noniterative finite difference marching scheme. Solutions are presented for a 15 deg half angle cone at angles of attack of 5 and 10 deg. The numerical solutions assume a laminar boundary layer with free stream Mach number of 7. Results include circumferential distribution of skin friction and surface heat transfer, and cross flow velocity distributions across the layer.

Meade, Andrew James, Jr.↗

DOE OSTI2021

Stability of trapped solutions of a nonlinear Schrödinger equation with a nonlocal nonlinear self-interaction potential

This work focuses on the study of the stability of trapped soliton-like solutions of a (1 + 1)-dimensional nonlinear Schrödinger equation (NLSE) in a nonlocal, nonlinear, self-interaction potential of the form [|Ψ(x,t)| 2 +|Ψ(-x,t)| 2 ] κ where κ is an arbitrary nonlinearity parameter. Although the system with κ = 1 (i.e. fully integrable case) was first reported by Yang (2018 Phys. Rev. E 98 042202), here in the present work, we extend this model to the one in which κ is arbitrary. This allows us to compare the stability properties of the now trapped solutions to previously found solutions of the more usual NLSE with κ ≠ 1 which are moving soliton solutions. We show that there is a simple, one-component, nonlocal Lagrangian and corresponding action governing the dynamics of the system. Using a collective coordinate method derived from the action as well as assuming the validity of Derrick's theorem, we find that these trapped solutions are stable for 0 < κ < 2 and unstable when κ > 2. At the critical value of κ, i.e. κ = 2, the solution can either collapse or blowup linearly in time when q 0 = 0, where q 0 is the center of the initial density ρ(x, t = 0) = ψ*ψ of the solution. For q 0 ≠ 0 the displaced solution collapses. When κ > 2 initial small displacements from the origin also lead to collapse of the wave function. This phenomenon is not seen in the usual NLSE.

collective coordinates↗

NASA NTRSDate not supplied

The PIAA-Vortex Coronagraph: A New Coronagraph Technology to Maximize Exo-Earth Yields in the Astro2020 Era

Detecting and characterizing the atmospheres of terrestrial exoplanets is a main goal of the IR/O/UV flagship mission recommended by the Astro2020 Report. Achieving this goal depends critically on developing coronagraph technology that maximizes the potential number of terrestrial exoplanets we predict we can characterize, i.e. the exoEarth yield. Stringent constraints on low-order aberration sensitivity, inner working angle, and throughput as a function of telescope pupil complexity have been one of the main limiting factors affecting the yield of coronagraphs, and is a driving factor for telescope design considerations such as whether to use an off-axis or on-axis architecture. We present a hybrid PIAA-Vortex coronagraph concept that relaxes many of these constraints, and makes on-axis telescopes with centrally obstructed pupils a viable region of the design trade-space for the IR/O/UV flagship. Using the LUVOIR-A pupil as a baseline to design around, we present a coronagraph architecture with a small, ~2.5 lambda/D working angle that is insensitive to tip/tilt aberrations and stellar angular diameters on the order of 0.1 lambda/D. Pupil-plane apodization is achieved with PIAA-style mirror apodizations we obtain using a formalism we have developed to simultaneously optimize the contrast and low-order aberration sensitivity of coronagraphs designed for arbitrary telescope pupils and dark-hole geometries. By using PIAA to apodize in the pupil plane, the PIAA-Vortex coronagraph mitigates the trade-off between planet throughput, IWA, and aberration sensitivity, resulting in significantly higher yields for coronagraphs on obstructed pupils and new opportunities to maximize our ability to detect biomarkers in the Astro2020 era.

Kevin Fogarty↗

DOE OSTI2021

Automatic Differentiation in MetaPhysicL and Its Applications in MOOSE

Efficient solution via Newton’s method of nonlinear systems of equations requires an accurate representation of the Jacobian, corresponding to the derivatives of the component residual equations with respect to the degrees of freedom. In practice these systems of equations often arise from spatial discretization of partial differential equations used to model physical phenomena. These equations may involve domain motion or material equations that are complex functions of the systems’ degrees of freedom. Computing the Jacobian by hand in these situations is arduous and prone to error. Finite difference approximations of the Jacobian or its action are prone to truncation error, especially in multiphysics settings. Symbolic differentiation packages may be used, but often result in an excessive number of terms in realistic model scenarios. An alternative to symbolic and numerical differentiation is automatic differentiation (AD), which propagates derivatives with every elementary operation of a computer program, corresponding to continual application of the chain rule. Automatic differentiation offers the guarantee of an exact Jacobian at a relatively small overhead cost. In this work, we outline the adoption of AD in the Multiphysics Object Oriented Simulation Environment (MOOSE) via the MetaPhysicL package. We describe the application of MOOSE’s AD capability to several sets of physics that were previously infeasible to model via hand-coded or Jacobian-free simulation techniques, including arbitrary Lagrangian-Eulerian and level-set simulations of laser melt pools, phase-field simulations with free energies provided through neural networks, and metallic nuclear fuel simulations that require inner Newton loop calculation of nonlinear material properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Input specific neural networks

Neural networks have emerged as powerful tools for mapping between inputs and outputs. However, their black-box nature limits the ability to encode or impose specific structural relationships between inputs and outputs. Many scientific and engineering problems, such as constitutive modeling in solid mechanics, require networks that can enforce convexity, monotonicity, or other structural constraints to ensure physical consistency. Here, we introduce the Input Specific Neural Network (ISNN), a new architecture that enables multiple, distinct constraints to be imposed on different input subsets for scalar-valued outputs. This framework unifies convex, monotone–convex, monotone, and arbitrary mappings within a single network for the first time. Two ISNN architectures with analytical first- and second-order derivatives are developed. We demonstrate the performance on synthetic toy problems, inverse problems in isotropic hyperelasticity, and finite element simulations. ISNNs achieve improved extrapolation behavior, require fewer invariant inputs than standard input convex networks for polyconvex potentials, and enable significant computational savings via manual differentiation. We also show how ISNNs can be used to learn structural relationships between inputs and outputs via a binary gating mechanism. Particularly, ISNNs are employed to model a homogenized anisotropic free energy potential in a decoupled multiscale setting. The network learns whether or not the potential should be modeled as polyconvex and retains only the relevant layers while using the minimum number of inputs. ISNNs provide a flexible foundation for embedding structural priors into neural networks, enhancing both interpretability and stability. They are broadly applicable across computational mechanics and other scientific domains requiring constrained functional relationships.

Jadoon, Asghar A. [Univ. of Texas, Austin, TX (Uni↗

DOE OSTI2023

Kinetic model describing self-limiting CO 2 diffusion in supported amine adsorbents

A reaction–diffusion shrinking core model describing the decay in diffusivity of supported amine sorbents upon CO 2 sorption under both simulated direct air capture and point source capture conditions is described. The decay in CO 2 diffusivity is associated with crosslinking in the aminopolymer samples and general pore blockage in the amino-silane derived samples, which occurs as CO 2 is adsorbed. The model is used to extract four kinetic parameters that govern the CO 2 uptake kinetics and working capacity: an apparent reaction rate constant, an initial effective diffusivity, and two dimensionless decay parameters. Ideally, an initially reaction limited system would allow for direct determination of the intrinsic reaction rate constant; however, sorption experiments suggest mass transfer resistances related to gas mixing, external boundary layers and intraparticle diffusion are present. Reaction rate constants are determined and agree well with theoretical values predicted with the Eyring equation parameterized using density functional theory energies from literature sources. The kinetic performance is expressed as the average effective diffusivity as a function of average conversion, which can be correlated to the dispersion of sorption sites on the support and the morphology of the active sorbent phase. Four supports are impregnated or grafted with amines, SBA-15, single-walled zeolite nanotubes (ZNT), Syloid SiO 2 , and γ-Al 2 O 3 . Due to its pore structure, γ-Al 2 O 3 supported amines can be modeled at the μm scale or at the nm scale, where the shell balance is on the μm-sized macroporous particle aggregate or on the nm-sized amine film on the surface of the Al 2 O 3 nanoparticles, which comprise the spherical particle aggregates. Faster diffusion rates are maintained under 400 ppm rather than 10% CO 2 due to a slower reaction rate giving a slower decay in diffusivity. In conclusion, this work provides a first principles kinetic analysis of CO 2 sorption where previous models are semi-empirical and use arbitrary kinetic parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗