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At least 109 records · Page 6

Development of scalable design optimization parameters for bi-component protective systems

Bi-component protection-systems need to withstand a variety of extreme loading conditions such as high-velocity projectile impact to shock and blast mitigation. The large number of parameters at each stage of bi-component protection system design process results in a near-infinite number of possible variables for optimization. The aim of this project is to identify the scaling laws linking material and geometric scales of the problem to the final impact performance, further including the effects of wave propagation/interaction and inter-component bonding. Specifically, the impact dynamics for different optimal projectile/target density ratios and relative component mass fractions are quantified for bonded ceramic/titanium alloy systems. The impact behavior such as wave mechanics and damage propagation within the target system is characterized and quantified via digital image correlation or via x-ray phase-contrast imaging.

36 MATERIALS SCIENCE↗

Thermostructural analysis of simulated cowl lips

Three dimensional finite element analyses using MSC/NASTRAN and MARC are performed to predict the thermal and structural response of various cooling schemes under high heat loads. Steady state heat transfer analyses and elastic stress analyses are performed using MSC/NASTRAN. Elastic/plastic analyses are done using MARC. To help verify these analyses experimentally, a hydrogen-oxygen rocket engine was modified to use the exhaust stream as a high enthalpy, high heat flux source to evaluate various actively cooled, simulated cowl lip (leading edges) segments as well as flat structural segments. Cross flow and parallel flow cooling configurations were tested and analyzed using cooling fluids of water and gaseous hydrogen. In addition, various material types, including high conductivity copper, nickel, and a copper and graphite metal matrix composite were tested and compared.

Melis, Matthew E.↗

Structural behavior of the space shuttle SRM Tang-Clevis joint

The space shuttle Challenger accident investigation focused on the failure of a tang-clevis joint on the right solid rocket motor. The existence of relative motion between the inner arm of the clevis and the O-ring sealing surface on the tang has been identified as a potential contributor to this failure. This motion can cause the O-rings to become unseated and therefore lose their sealing capability. Finite element structural analyses have been performed to predict both deflections and stresses in the joint under the primary, pressure loading condition. These analyses have demonstrated the difficulty of accurately predicting the structural behavior of the tang-clevis joint. Stresses in the vicinity of the connecting pins, obtained from elastic analyses, considerably exceed the material yield allowables indicating that inelastic analyses are probably necessary. Two modifications have been proposed to control the relative motion between the inner clevis arm and the tang at the O-ring sealing surface. One modification, referred to as the capture feature, uses additional material on the inside of the tang to restrict motion of the inner clevis arm. The other modification uses external stiffening rings above and below the joint to control the local bending in the shell near the joint. Both of these modifications are shown to be effective in controlling the relative motion in the joint.

Greene, W. H.↗

Structural behavior of the space shuttle SRM tang-clevis joint

The space shuttle Challenger accident investigation focused on the failure of a tang-clevis joint on the right solid rocket motor. The existence of relative motion between the inner arm of the clevis and the O-ring sealing surface on the tang has been identified as a potential contributor to this failure. This motion can cause the O-rings to become unseated and therefore lose their sealing capability. Finite element structural analyses have been performed to predict both deflections and stresses in the joint under the primary, pressure loading condition. These analyses have demonstrated the difficulty of accurately predicting the structural behavior of the tang-clevis joint. Stresses in the vicinity of the connecting pins, obtained from elastic analyses, considerably exceed the material yield allowables indicating that inelastic analyses are probably necessary. Two modifications have been proposed to control the relative motion between the inner clevis arm and the tang at the O-ring sealing surface. One modification, referred to as the capture feature, uses additional material on the inside of the tang to restrict motion of the inner clevis arm. The other modification uses external stiffening rings above and below the joint to control the local bending in the shell near the joint. Both of these modifications are shown to be effective in controlling the relative motion in the joint.

Greene, William H.↗

A Multi-Disciplinary Analysis Framework for the Design of Small Launch Vehicles

Between the years of 1995 and 2014 the number of small satellites (1-500 kg) went up from 20 to 180. [1] Out of the 180 launched in 2014 66% were Nano satellites (1-10 kg). [1] With this trend of smaller satellites, one would expect a rise in number of small launch vehicles (SLVs are defined by capability to carry 1-100 kg to orbit), but this has not happened: [3] only 8% of all small satellites are launched on SLVs and the others become secondary payloads on regular launch vehicles. [1] This results in small satellites being placed into either suboptimal orbits or waiting for launch schedules to align with bigger launches, resulting in long waiting times. Dedicated SLVs could improve the responsiveness of small satellite launches, but SLV design is complicated by the large architecture space needed to be explored in order to find efficient and affordable designs. The SLV architecture trade space contains many discrete options, e.g. solid vs. liquid fuels, air launch vs. ground launch, number of stages, etc. [2][3] Performing detailed analysis for all the options at once would be prohibitive. Thus, a sizing environment/framework that is capable of providing necessary information for conceptual-level trade studies and can rapidly explore the vast SLV architecture space is necessary. The framework, illustrated in Figure 1, consists of four disciplines central to the sizing and synthesis of launch vehicles: propulsion, aerodynamics, structures, and trajectory. For the aerodynamics and trajectory disciplines, Missile DATCOM and POST2 are used, respectively. The propulsion and structures disciplines are represented in the framework with tools developed at ASDL Georgia Tech. For propulsion, the Solid Motor Analysis Code (SMAC) is a physics-based conceptual design tool for solid rocket motors. SMAC is capable of geometric burn simulation, ballistic analysis, and prediction of thrust performance. [4] For structures, Launch Vehicle Structural Analysis (LVSA) tool is a physics-based tool that focuses on structural dynamic analysis with sizing capability. These tools are integrated into the framework illustrated in Figure 1 with the corresponding connections described in Table 1. The process flow is as follows: first, SMAC sizes insulation and calculates maximum operating pressures for each vehicle stage. The MEOP and insulation thickness values from SMAC are fed to LVSA which then utilizes this information to size the motor casing. This creates a feedback loop between LVSA and SMAC that converges on the radius available for fuel, casing, and insulation thickness. Once the stage sizing is converged on SMAC creates an engine deck that is passed to POST2. Next, the data from SMAC and LVSA goes into Missile DATCOM which generates an aerodynamics database for POST2. Finally, POST2 performs a targeting optimization while maximizing the payload mass to orbit. Within the framework, POST2 is automated in order to be robust to a wide variety of possible designs by performing a Monte Carlo simulation over the initialization vector of the POST2 optimization variables. To demonstrate the capability of this framework, a sample problem of exploring the design space of an SLV capable of placing satellites into a low Earth orbit (inclination=47 deg, 196.5 by 211.3 nm) is used. This sample problem is a ground-launched SLV consisting of four in-line SRM stages. The multidisciplinary design analysis (MDA) environment is utilized to explore a design space consisting of 22 continuous and 12 discrete variables, shown by Table 1 by blocks 1,2,3. Running a full factorial design of experiments (DOE) would have been prohibitively expensive even with this reduced design space, thus a space filling design with 3,502 and then additional expansion of 2,602 cases was used. The first DOE consisted of 3,502 cases, and all of the variables were varied. These input variables are listed in blocks 1, 2, and 3 in Table 1. Most of the variables are propulsion related with stage lengths determining the delta-V split of the SLV. The expansion consisted of 2,602 cases, and the continuous variables were set to be equal to the most promising designs from the sizing of first DOE. For each set of continuous variables, the discrete variables (grain type, star points, and propellant) were to varied. The results of the DOE can be seen in Figure 2; each of the points in this plot represents a closed launch vehicle that reaches the targeted orbit. For each of the cases, there is information on flown trajectory, structural, and propulsion properties of the SLV. For example, Figure 3 shows changes in altitude and velocity with time for a particular case. The right side of Figure 3 clearly shows the coasting (slow decrease) and burning phases (sharp increase) of the SLV mission. LV mass is positively correlated with the optimized payload mass to orbit because heavier LVs carry more fuel and thus have more stored chemical energy. Furthermore, for any given payload mass to orbit, the most efficient design would result in the smallest LV. The results as visualized in Figure 2 shows this tradeoff, and the Pareto frontier of the efficient designs can be seen along the dotted line. Figure 2 can be divided into regions with the lowest mass vehicles corresponding to the minimum bound on radius, and the highest mass vehicles corresponding to the maximum bound on radius. Within a mass region, the discrete variables, such as propellant type and propellant grain arrangement, have the most effect on payload mass. This paper presents an MDA framework that can perform an automated physics-based sizing of SLV designs and a corresponding methodology to utilize the MDA to explore the design space of SLVs. The proposed methodology was applied to a perform a design space exploration for a four stage SLV. The outputs show the expected pareto frontier forming and provide detailed information about the SLV performance and staging. Using the produced data, it will be possible to select a set of pareto optimal designs that can then be further explored in subsequent design cycles. This demonstration shows that automated design space exploration should be used in the early phase design of future SLV concepts.

Nikita S Birbasov↗

Predictive Thermal Control (PTC) Technology to Enable Thermally Stable Telescopes

The Predictive Thermal Control (PTC) technology development project is a multiyear effort initiated in Fiscal Year (FY) 2017, to mature the Technology Readiness Level (TRL) of critical technologies required to enable ultra-thermally-stable telescopes for exoplanet science. During 2017/18 PTC has successfully progressed its three defined objectives: 1. Validate thermal optical performance models. 2. Derive thermal system stability specifications. 3. Demonstrate Predictive Thermal Control. by accomplishing or advancing three of its five quantifiable milestones: Milestone #1 (Complete): Created a high-fidelity STOP (Structural-Thermal-Optical-Performance) model of the1.5 meter ULE® AMTD (Advanced Mirror Technology Development)-2 mirror, including 3D CTE (Coefficient of Thermal Expansion) distribution and reflective coating, that predicts its optical performance response to steady-state and dynamic thermal gradients. Structural model was created using 3D X-Ray Computed Tomography; Milestone #2 (Complete): Derived specifications for thermal control system as a function of wavefront stability for a Vector Vortex Coronagraph; Milestone #3 (In-Process): Designed and started fabricating a predictive Thermal Control System for the AMTD-2 1.5 meter ULE® mirror that senses temperature changes and actively controls the mirror's thermal environment; Milestone #4 (In-Process): Performed preliminary STOP model validation tests of the 1.5-m ULE® mirror in a relevant thermal vacuum environment at the MSFC X-ray and Cryogenic Facility (XRCF) test facility; Milestone #5: Use validated model to perform trade studies to determine how thermo-optical performance can be optimized as a function of mirror design, material selection, mass, etc.

Stahl, H. Philip↗

Determining structural performance

An overview is given of the methods and concepts developed to enhance and predict structural dynamic characteristics of advanced aeropropulsion systems. Aeroelasticity, Vibration Control, Dynamic Systems, and Computational Structural Methods are four disciplines that make up the research program at NASA/Lewis Research Center. The Aeroelasticity program develops analytical and experimental methods to minimize flutter and forced vibration of aerospace propulsion systems. Both frequency domain and time domain methods have been developed for applications on the turbofan, turbopump, and advanced turboprop. To improve life and performance, the Vibration Control program conceives, analyzes, develops, and demonstrates new methods to control vibrations in aerospace systems. Active and passive vibration control is accomplished with electromagnetic dampers, magnetic bearings, and piezoelectric crystals to control rotor vibrations. The Dynamic Systems program analyzes and verifies the dynamics of interacting systems, as well as develops concepts and methods for high-temperature dynamic seals. The Computational Structural Methods program uses computer science to improve solutions of structural problems.

Ernst, Michael A.↗

Shuttle Experimental Radar for Geological Exploration (SERGE); antenna and integration concept definition study

The baseline configuration defined has the SERGE antenna panel array mounted on the OFT-2 pallet sufficiently high in the bay that negligible amounts of radiation from the beam are reflected from orbiter surfaces into the shuttle payload bay. The array is symmetrically mounted to the pallet along the array long dimension with the pallet at the center. It utilizes a graphite epoxy trusswork support structure. The antenna panels are of SEASAT engineering model design and construction. The antenna array has 7 panels and a 7-way naturally tapered coax corporate feed system. The performance of the system is predicted to exceed 33 db gain, have -15 db sidelobes in the E-plane and even lower in the H-plane, and have and E-plane beamwidth less than 2.2 deg, all within performance specification. The primary support structure is predicted to exceed the specified greater than 25 hertz fundamental frequency, although individual panels will have hertz fundamental frequency.

Kierein, J. W.↗

Acoustic method of damage sensing in composite materials

The use of acoustic emission and acousto-ultrasonics to characterize impact damage in composite structures is being performed on both graphite epoxy and kevlar bottles. Further development of the acoustic emission methodology to include neural net analysis and/or other multivariate techniques will enhance the capability of the technique to identify failure mechanisms during fracture. The acousto-ultrasonics technique will be investigated to determine its ability to predict regions prone to failure prior to the burst tests. The combination of the two methods will allow for simple nondestructive tests to be capable of predicting the performance of a composite structure prior to being placed in service and during service.

Workman, Gary L.↗

An acoustic emission and acousto-ultrasonic analysis of impact damaged composite pressure vessels

The use of acoustic emission to characterize impact damage in composite structures is being performed on composite bottles wrapped with graphite epoxy and kevlar bottles. Further development of the acoustic emission methodology will include neural net analysis and/or other multivariate techniques to enhance the capability of the technique to identify dominant failure mechanisms during fracture. The acousto-ultrasonics technique will also continue to be investigated to determine its ability to predict regions prone to failure prior to the burst tests. Characterization of the stress wave factor before, and after impact damage will be useful for inspection purposes in manufacturing processes. The combination of the two methods will also allow for simple nondestructive tests capable of predicting the performance of a composite structure prior to its being placed in service and during service.

Workman, Gary L.↗

Harnessing Neural Networks for Elucidating X-ray Absorption Structure–Spectrum Relationships in Amorphous Carbon

Improved understanding of structural and chemical properties through local experimental probes, such as X-ray absorption near-edge structure (XANES) spectroscopy, is crucial for the understanding and design of functional materials. In recent years, significant advancements have been made in the development of data science approaches for the automated interpretation of XANES structure–spectrum relationships. However, existing studies have primarily focused on crystalline solids and small molecules, while fewer efforts have been devoted to disordered systems. Thus, in this work, we demonstrate the development of neural network models for predicting and interpreting XANES spectra of amorphous carbon (a-C) from local structural descriptors. Comparison between different structural descriptors expectedly shows that the inclusion of both bond length and bond angle information is necessary for an accurate prediction of the spectra. Among the descriptors considered in this work, we find that the local many-body tensor representation yields the highest accuracy and greatest interpretability so that it can be leveraged to understand the importance of structural motifs in determining XANES spectra. Furthermore, we also discuss performance of neural network models for predicting both local structure features, such as bond lengths and bond angles, and global chemical composition, such as the sp:sp 2 :sp 3 ratio.

36 MATERIALS SCIENCE↗

Hybrid deployable support truss designs for LDR

Concepts for a 20-meter diameter Large Deployable Reflector (LDR) deployable truss backup structure, and analytical predictions of its structural characteristics are discussed. The concept shown is referred to as the SIXPAC; It is a combination of the PACTRUSS concept and a single-fold beam, which would make up the desired backup structure. One advantage of retaining the PACTRUSS concept is its packaging density and its capability for synchronous deployment. Various 2-meter hexagonal panel arrangements are possible for this Hybrid PACTRUSS structure depending on the panel-to-structure attachment strategies used. Static analyses of the SIXPAC using various assumptions for truss designs and panel masses of 10 kg sq meters were performed to predict the tip displacement of the structure when supported at the center. The tip displacement ranged from 0.20 to 0.44 mm without the panel mass, and from 0.9 to 3.9 mm with the panel mass (in a 1-g field). The data indicate that the structure can be adequately ground tested to validate its required performance in space, assuming the required performance in space is approximately 100 microns. The static displacement at the tip of the structure when subjected to an angular acceleration of 0.001 rad/sec squared were estimated to range from 0.8 to 7.5 microns, depending on the type of truss elements.

Hedgepeth, J.↗

Design and Predicted Performance of 4-m Baseline Habitable-Zone Exoplanet Observatory Telescope

The Habitable Exoplanet Observatory Mission (HabEx) is one of four missions which NASA is studying. Its goal is to directly image and spectroscopically characterize planets in the habitable zone around nearby sun-like stars. Additionally, HabEx would perform a broad range of general astrophysics science enabled by 115 to 1700 nm spectral range and 3x3 arc-minute FOV instruments. Critical to achieving its science goals is a large, ultra-stable UV/Optical/Near-IR (UVOIR) telescope. The baseline HabEx telescope is a 4-meter off-axis unobscured three-mirror-anastigmatic, diffraction limited at 400 nm with wavefront stability on the order of a few 10s of picometers. This paper summarizes how science driven systems engineering (using science requirements to derive engineering specifications) resulting in the opto-mechanical design of the HabEx baseline optical telescope assembly. And, how Structural Thermal Optical Performance (STOP) modeling predicts tolerance compliance.

H Philip Stahl↗

Correlation of the Structure with Performance in MEH-PPV/dPS Thin Films Illuminated during Processing

Thin films containing conjugated polymers have been used in a wide array of optoelectronic devices, and much research has focused on the conformation of the conjugated polymer as a key aspect to tuning the performance of the resulting devices. White light exposure has been studied as a post-processing method to alter the film’s morphology and photoluminescence (PL) in systems composed of poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) and polystyrene (PS). To date, there have been few studies that correlate the changes in the depth profile with the PL performance of MEH-PPV/PS films. This study is designed to address this gap in knowledge. Thin films of MEH-PPV/dPS annealed above the glass transition temperatures (T g ) in an illuminated environment led to lower PL than that found in annealed samples that are not illuminated. However, at higher MEH-PPV loading in the blend film, the extent of variation of PL with illumination diminished. Additionally, time-of-flight secondary ion mass spectrometry and small-angle neutron scattering document the three-dimensional morphology of the films under illumination conditions, which are correlated with the changes in PL. Illumination during annealing compressed MEH-PPV-rich layers in the thin film blends at low loadings of MEH-PPV (below 10 wt %) but resulted in significant in-plane phase separation at higher loadings (above 15 wt %). Both changes increase interchain interactions and lower the PL of the illuminated samples. The changes in the depth profile significantly alter the PL of the films, while the in-plane phase separation affected the optoelectronic properties to a lesser degree. This work, therefore, provides insights into how illumination and film composition can be utilized to predictably alter the structure and optoelectronic performance of conjugated polymer blend films.

36 MATERIALS SCIENCE↗

Robust Molecular Predictive Methods for Novel Polymer Discovery and Applications

Polymeric materials are ubiquitous in modern society and they play an instrumental role in almost all industries, undoubtedly including the energy and environment sectors. Increased demand of energy and awareness to sustainability both necessitates the development of novel polymers with enhanced properties. Unfortunately, their structural and behavioral complexity render such discovery challenging and impeded. To address this problem, scientists are developing various computational modeling techniques and leveraging their power to depict the relationship between structural characteristics of polymers and their properties (such as rheological behaviors), and use such prediction to guide the design and syntheses of novel polymeric materials with enhanced performances. Unfortunately, predicting the relationships between polymer structure and composition with rheological properties via atomistic modeling is still a major challenge because of the extended time and length scales involved. Studying dynamic shear viscosity and linear viscoelasticity using molecular models requires capabilities that have been elusive, including representation of large molecular weight chains with an effective internal scale capable of describing entanglement, shear-rates that are in the s-1 scale with accurate quantitative stresses, and chemically-realistic combinations of both homogeneous and heterogeneous systems. Motivated by these unmet challenges, the overall technical objective of this DOE-STTR Phase II project is to develop robust molecular predictive methods for advanced polymer discovery and applications and especially for designing and demonstrating the “smart” polymer-based waterflooding enhanced oil recovery (EOR) process. In particular, we apply state-of-the-art molecular modeling methods developed by our academic partner, Materials Stimulation Center (MSC) at California Institute of Technology (Caltech), to facilitate and accelerate the experimental discovery processes. During the Phase I of this project, we had focused on development and demonstration of the molecular modeling methods to describe rheological properties of non-Newtonian polymer fluids, and to improve our fundamental understandings of shear-thickening mechanism and kinetics. In Phase II, we further apply the theoretical models to guide our experimental programs to improve our design of smart rheology modifier (SRM) polymers and their optimization for EOR. Specifically, we have three objectives in the Phase II study: (1) to further improve out computational modeling methods, coupling with the advanced machine learning algorithms; (2) to develop cost-effective and efficient SRM-flooding process suitable for EOR applications under typical reservoir conditions; and (3) to further explore the application of our molecular predictive models for innovative material discovery in other industrial applications. The recent development of our multiscale predictive framework allows the successful prediction of rheological properties from the chemical structure for polymers of experimentally relevant molecular weights, and provides an in-silico machine learning engine for screening novel compositions and structures with optimized non-Newtonian response, required for both shear-thinning and shear-thickening applications. Our framework provides: (1) procedures and tools for systematic coarsening from atomistic models and reverse mapping of coarse-grain models to atomistic, (2) unique ab initio methods to characterize the atomistic origin of colloidal and interfacial interactions and phenomena, (3) systematic structure and composition builders based on practical descriptors that drive rheological changes in polymer melts and diluted polymer mixtures, (4) a rheological properties engine capable of predicting viscosity in the zero-shear limit and under realistic dynamic conditions (for shear-rates commensurate with experiments) for large heterogeneous systems, (5) coarse-grain force fields with improved non-bond descriptions based on accurate quantum mechanics, (6) an in-silico screening machine learning engine that feeds from the systematic model builders to cover the descriptors search space, computes the rheological properties from converged trajectories spanning sub-milliseconds and ranks them for each structure/composition using an automated viscosity-vs-shear rate fitness function that can be tuned for shear-thickening, shear-thinning and other rheological responses.

02 PETROLEUM↗

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗

System definition study of deployable, non-metallic space structures

The state of the art for nonmetallic materials and fabrication techniques suitable for future space structures are summarized. Typical subsystems and systems of interest to the space community that are reviewed include: (1) inflatable/rigidized space hangar; (2) flexible/storable acoustic barrier; (3) deployable fabric bulkhead in a space habitat; (4) extendible tunnel for soft docking; (5) deployable space recovery/re-entry systems for personnel or materials; (6) a manned habitat for a space station; (7) storage enclosures external to the space station habitat; (8) attachable work stations; and (9) safe haven structures. Performance parameters examined include micrometeoroid protection; leakage rate prediction and control; rigidization of flexible structures in the space environment; flammability and offgassing; lifetime for nonmetallic materials; crack propagation prevention; and the effects of atomic oxygen and space debris. An expandable airlock for shuttle flight experiments and potential tethered experiments from shuttle are discussed.

Stimler, F. J.↗

Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of the DeePMD approach for ground-state energies and forces, how to learn the map between the non-adiabatic coupling vectors (NACV) and the local chemical environment descriptors of DeePMD is less trivial. Most implementations of machine-learning-based non-adiabatic dynamics inherently approximate the NACVs, with an underlying assumption that the energy-difference-scaled NACVs are conservative fields. We overcome this approximation, implementing the method recently introduced by Richardson [J. Chem. Phys. 158, 011102 (2023)], which learns the symmetric dyad of the energy-difference-scaled NACV. Furthermore, the efficiency and accuracy of our neural network architecture are demonstrated through the example of the methaniminium cation CH 2 NH 2 + .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗