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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Large aperture high accuracy satellite laser tracking

A satellite laser ranging station has been established in order to range both low and high earth-orbiting satellites with a few-mm accuracy; this entails precision pointing of a 15-ton, azimuth-elevation-mounted coude telescope. Because tracking is performed under open loop computer control with no feedback from laser returns, the initial acquisition data and the algorithms for orbit computation must be accurate enough to maintain the satellite within the narrow laser beam width. The system is currently being used to track the LAGEOS and STARLETTE satellites.

Mcgarry, Jan L. F.↗
NASA NTRS2019

Bumper: A Tool for Analyzing Spacecraft Micrometeoroid and Orbital Debris Risk

“Bumper” is NASA’s computer program for analyzing spacecraft micrometeoroid and orbital debris (MMOD) risk. Bumper was developed in the late-1980s and has been continuously used and maintained since. The user base has grown from a few government entities to now include numerous commercial entities as well. The NASA Johnson Space Center (JSC) Hypervelocity Impact Technology (HVIT) Team is responsible for all aspects of the Bumper software. Bumper has been used to characterize MMOD risk on hundreds of spacecraft. All of the International Space Station (ISS) modules, visiting vehicles and numerous external components and systems have been analyzed. Bumper was used to analyze each of the Space Shuttle missions since STS-50. The Orion Multi-Purpose Crew Vehicle (MPCV) MMOD shielding is being developed using Bumper as well. Bumper has also been used on numerous telescopes (Hubble, James Webb, and Fermi Gamma-ray Space Telescopes), scientific probes (Stardust, New Horizons, Parker Solar Probe), and Earth observation satellites (Landsat, Joint Polar Satellite System). Bumper is also being used to analyze the micrometeoroid risk and support design of the Deep Space Gateway (DSG) and Mars Sample Return (MSR) missions. The HVIT Bumper Configuration Control Board (CCB) ensures that all changes to the code are approved, reviewed, and documented. Most of the changes are made to add new MMOD damage “ballistic limit equations” (BLEs). BLEs are typically added in response to completion of a hypervelocity impact (HVI) test series and development of an associated BLE. Other less frequent changes include updates of the debris or meteoroid environment models, feature enhancements, and feature retirement. Some BLEs are commercially sensitive and/or proprietary, so the CCB also manages code user-version control and software distribution. The current version – “Bumper 3” – is a FORTRAN executable that utilizes a 64-bit architecture. Bumper 3 has numerous features that make it a powerful tool for analyzing spacecraft MMOD risk. Bumper uses the latest orbital debris and micrometeoroid environment models. Bumper also easily processes large spacecraft geometry models, recognizes hidden surfaces, permits BLE assignment by name or number, and conducts quality checks of the spacecraft geometry model. Bumper 3 can also be used to estimate the effects of particle penetration through thin, high-standoff distance hardware components such as solar arrays and radiators. This is done using a special HVIT-developed technique know as the “3-Part Analysis.” The paper introduces the Bumper 3 MMOD risk analysis code and provides an example MMOD risk assessment showing Bumper’s role in the overall MMOD protection design process.

Lear, Dana M.↗
DOE OSTI2020

Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

We introduce a practical approach for computing the Breit–Pauli spin–orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (Houck, S. E.; et al. J. Chem. Theory Comput. 2019, 15, 2278). The spin–orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner–Eckart theorem. A mean field spin–orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semicore orbitals is also examined. Surprisingly accurate results are obtained for spin–orbit coupling constants, despite the fact that the efficient wave function approximations we research neglect the bulk of dynamical correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

General method for assessing the geographically correlated error for an orbiter with applications to Topex

An estimation based computational algorithm for evaluating geographically dependent orbit determination errors is presented. A derivation is included of the generalized geographically correlated error analysis algorithm and the algorithm is applied to a Topex simulation. Then a general numerical technique which provides the capability to analyze any type of mismodeled parameter with the geopotential as a special case is described. The numerical algorithm is compared with the analytic method of Rosborough (1986) and it is shown that both methods generate consistent geographically dependent orbit error profiles when the ephemeris error is dominated by the mismodeled geopotential.

Wolff, P. J.↗
NASA NTRS1983

Self-shadowing of orbiting trusses

The approach used to assess shadowing reductions on the heating of orbiting trusses involves determining the heating rates with slender member shadowing effects included and then obtaining the thermal response of the shadowed member. Steps taken to identify shadowers, find locations where shadowing occurs and calculate shadow intensity are listed. The finite element thermal structural analysis of cable stiffened space structure is delineated and the exact solution of the caternary problem is given. Typical cable surface heating rates are plotted. The structural analysis includes large deformation (nonlinear), thermal effect, and the pretension effect. Displacements and stresses are computed at different orbital positions for an orbit.

Mahaney, J.↗
DOE OSTI2016

Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

The present work describes a new method to compute accurate spin densities for open shell systems. The proposed approach follows two steps: first, it provides molecular orbitals which correctly take into account the spin delocalization; second, a proper CI treatment allows to account for the spin polarization effect while keeping a restricted formalism and avoiding spin contamination. The main idea of the optimization procedure is based on the orbital relaxation of the various charge transfer determinants responsible for the spin delocalization. The algorithm is tested and compared to other existing methods on a series of organic and inorganic open shell systems. The results reported here show that the new approach (almost black-box) provides accurate spin densities at a reasonable computational cost making it suitable for a systematic study of open shell systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Summary Report of the Orbital X-34 Wing Static Aeroelastic Study

This report documents the results of a computational study conducted on the Orbital Sciences X-34 vehicle to compute its inviscid aerodynamic characteristics taking into account the wing structural flexibility. This was a joint exercise between LaRC and SDRC of California. SDRC modeled the structural details of the wing, and provided the structural deformation for a given pressure distribution on its surfaces. This study was done for a Mach number of 1.35 and an angle of attack of 9 deg.; the freestream dynamic pressure was assumed to be 607 lb/sq ft. Only the wing and the body were simulated in the CFD computations. Two wing configurations were examined. The first had the elevons in the undeflected position and the second had the elevons deflected 20 deg. up. The results indicated that with elevon undeflected, the wing twists by about 1.5 deg. resulting in a reduction in the angle of attack at the wing tip to by 1.5 deg. The maximum vertical deflection of the wing is about 3.71 inches at the wing tip. For the wing with the undeflected elevons, the effect of this wing deformation is to reduce the normal force coefficient (C(sub N)) by 0.012 and introduce a noise up pitching moment coefficient (C(sub m)) of 0.042.

Prabhn, Ramadas K.↗
DOE OSTI2012

Complex state found in the colossal magnetoresistance regime of models for manganites

The colossal magnetoresistance (CMR) effect of manganites is widely believed to be caused by the competition between a ferromagnetic (FM) metallic state induced by the double-exchange mechanism and an insulator with complex spin, charge, and orbital order. Recent computational studies in small clusters have indeed reported a CMR precisely near the frontier between those two states at a realistic hole density x = 1/4. However, the detailed characteristics of the competing insulator were not fully understood in those previous investigations. This insulator is expected to display special properties that lead to the CMR; otherwise any competition between ferromagnetic and antiferromagnetic states would induce such an effect, which is not the case experimentally. In this report, the competing insulator at electronic density x = 1/4 and in the CMR regime is studied in detail using the double-exchange two-orbital model with Jahn-Teller lattice distortions on two-dimensional clusters, employing a careful large-scale cooling down process in the Monte Carlo simulations to avoid being trapped in metastable states. Our investigations show that this competing insulator has an unexpected complex structure, involving diagonal stripes with alternating regions displaying FM and CE-like order. The level of complexity of this new state even surpasses that of the recently unveiled spin-orthogonal-stripe states and their associated high degeneracy. This new state complements the long-standing scenario of phase separation, since the alternating FM-CE pattern appears even in the clean limit. The present and recent investigations are also in agreement with the many glassy characteristics of the CMR state found experimentally, due to the high degeneracy of the insulating states involved in the process. Results for the spin-structure factor of the new states are also here provided to facilitate the analysis of neutron scattering experiments for these materials.

Sen, Cengiz↗
NASA NTRS1994

Radiative force model performance for TOPEX/Poseidon precision orbit determination

The TOPEX/Poseidon spacecraft was launched to study the Earth's oceans. To maximize the benefit from the alimetric data collected, mission requirements dictate that TOPEX/Poseidon's orbit must be computed at extremely high accuracy. To meet these demands, a nonconservative force model which accounts for the satellite's complex geometry, attitude and surface properties has been developed. The 'box-wing' representation treats the spacecraft as the combination of flat plates arranged in the shape of a box and a connected solar array. Model performance and parameter sensitivities are discussed.

TRT-THEORETICAL↗
DOE OSTI2015

SELF-GRAVITY, RESONANCES AND ORBITAL DIFFUSION IN STELLAR DISKS

Fluctuations in a stellar system's gravitational field cause the orbits of stars to evolve. The resulting evolution of the system can be computed with the orbit-averaged Fokker–Planck equation once the diffusion tensor is known. We present the formalism that enables one to compute the diffusion tensor from a given source of noise in the gravitational field when the system's dynamical response to that noise is included. In the case of a cool stellar disk we are able to reduce the computation of the diffusion tensor to a one-dimensional integral. We implement this formula for a tapered Mestel disk that is exposed to shot noise and find that we are able to explain analytically the principal features of a numerical simulation of such a disk. In particular the formation of narrow ridges of enhanced density in action space is recovered. As the disk's value of Toomre's Q is reduced and the disk becomes more responsive, there is a transition from a regime of heating in the inner regions of the disk through the inner Lindblad resonance to one of radial migration of near-circular orbits via the corotation resonance in the intermediate regions of the disk. The formalism developed here provides the ideal framework in which to study the long-term evolution of all kinds of stellar disks.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2013

Planetary Protection Bioburden Analysis Program

This program is a Microsoft Access program that performed statistical analysis of the colony counts from assays performed on the Mars Science Laboratory (MSL) spacecraft to determine the bioburden density, 3-sigma biodensity, and the total bioburdens required for the MSL prelaunch reports. It also contains numerous tools that report the data in various ways to simplify the reports required. The program performs all the calculations directly in the MS Access program. Prior to this development, the data was exported to large Excel files that had to be cut and pasted to provide the desired results. The program contains a main menu and a number of submenus. Analyses can be performed by using either all the assays, or only the accountable assays that will be used in the final analysis. There are three options on the first menu: either calculate using (1) the old MER (Mars Exploration Rover) statistics, (2) the MSL statistics for all the assays, or This software implements penetration limit equations for common micrometeoroid and orbital debris (MMOD) shield configurations, windows, and thermal protection systems. Allowable MMOD risk is formulated in terms of the probability of penetration (PNP) of the spacecraft pressure hull. For calculating the risk, spacecraft geometry models, mission profiles, debris environment models, and penetration limit equations for installed shielding configurations are required. Risk assessment software such as NASA's BUMPERII is used to calculate mission PNP; however, they are unsuitable for use in shield design and preliminary analysis studies. The software defines a single equation for the design and performance evaluation of common MMOD shielding configurations, windows, and thermal protection systems, along with a description of their validity range and guidelines for their application. Recommendations are based on preliminary reviews of fundamental assumptions, and accuracy in predicting experimental impact test results. The software is programmed in Visual Basic for Applications for installation as a simple add-in for Microsoft Excel. The user is directed to a graphical user interface (GUI) that requires user inputs and provides solutions directly in Microsoft Excel workbooks. This work was done by Shannon Ryan of the USRA Lunar and Planetary Institute for Johnson Space Center. Further information is contained in a TSP (see page 1). MSC- 24582-1 Micrometeoroid and Orbital Debris (MMOD) Shield Ballistic Limit Analysis Program Lyndon B. Johnson Space Center, Houston, Texas Commercially, because it is so generic, Enigma can be used for almost any project that requires engineering visualization, model building, or animation. Models in Enigma can be exported to many other formats for use in other applications as well. Educationally, Enigma is being used to allow university students to visualize robotic algorithms in a simulation mode before using them with actual hardware. This work was done by David Shores and Sharon P. Goza of Johnson Space Center; Cheyenne McKeegan, Rick Easley, Janet Way, and Shonn Everett of MEI Technologies; Mark Manning of PTI; and Mark Guerra, Ray Kraesig, and William Leu of Tietronix Software, Inc. For further information, contact the JSC Innovation Partnerships Office at (281) 483-3809. MSC-24211-1 Spitzer Telemetry Processing System NASA's Jet Propulsion Laboratory, Pasadena, California The Spitzer Telemetry Processing System (SirtfTlmProc) was designed to address objectives of JPL's Multi-mission Image Processing Lab (MIPL) in processing spacecraft telemetry and distributing the resulting data to the science community. To minimize costs and maximize operability, the software design focused on automated error recovery, performance, and information management. The system processes telemetry from the Spitzer spacecraft and delivers Level 0 products to the Spitzer Science Center. SirtfTlmProc is a unique system with automated error notification and recovery, with a real-time continuous service that can go quiescent after periods of inactivity. The software can process 2 GB of telemetry and deliver Level 0 science products to the end user in four hours. It provides analysis tools so the operator can manage the system and troubleshoot problems. It automates telemetry processing in order to reduce staffing costs. This work was done by Alice Stanboli, Elmain M. Martinez, and James M. McAuley of Caltech for NASA's Jet Propulsion Laboratory. For more information, contact iaoffice @jpl.nasa.gov. This software is available for commercial licensing. Please contact Dan Broderick at Daniel.F. Broderick@jpl.nasa.gov. Refer to NPO-47803. NASA Tech Briefs, September 2013 29 This rapid response computer program predicts Orbiter Wing Leading Edge (WLE) damage caused by ice or foam impact during a Space Shuttle launch (Program "IMPACT2"). The program was developed after the Columbia accident in order to assess quickly WLE damage due to ice, foam, or metal impact (if any) during a Shuttle launch. IMPACT2 simulates an impact event in a few minutes for foam impactors, and in seconds for ice and metal impactors. The damage criterion is derived from results obtained from one sophisticated commercial program, which requires hours to carry out simulations of the same impact events. The program was designed to run much faster than the commercial program with prediction of projectile threshold velocities within 10 to 15% of commercial-program values. The mathematical model involves coupling of Orbiter wing normal modes of vibration to nonlinear or linear springmass models. IMPACT2 solves nonlinear or linear impact problems using classical normal modes of vibration of a target, and nonlinear/ linear time-domain equations for the projectile. Impact loads and stresses developed in the target are computed as functions of time. This model is novel because of its speed of execution. A typical model of foam, or other projectile characterized by material nonlinearities, impacting an RCC panel is executed in minutes instead of hours needed by the commercial programs. Target damage due to impact can be assessed quickly, provided that target vibration modes and allowable stress are known. This work was done by Robert Clark, Jr., Paul Cotter, and Constantine Michalopoulos of The Boeing Company for Johnson Space Center. For further information, contact the JSC Innovation Partnerships Office at (281) 483-3809. MSC-24988-1 Wing Leading Edge RCC Rapid Response Damage Prediction Tool (IMPACT2) Lyndon B. Johnson Space Center, Houston, Texas (3) the MSL statistics for only the accountable assays. Other options on the main menu include a data editing form and utility programs that produce various reports requested by the microbiologists and the project, and tools to generate the groupings for the final analyses. The analyses can be carried out in three ways: Each assay can be treated separately, the assays can be collectively treated for the whole zone as a group, or the assays can be collected in groups designated by the JPL Planetary Protection Manager. The latter approach was used to generate the final report because assays on the same equipment or similar equipment can be assumed to have been exposed to the same environment and cleaning. Thus, the statistics are improved by having a larger population, thereby reducing the standard deviation by the square root of N. For each method mentioned above, three reports are available. The first is a detailed report including all the data. This version was very useful in verifying the calculations. The second is a brief report that is similar to the full detailed report, but does not print out the data. The third is a grand total and summary report in which each assay requires only one line. For the first and second reports, most of the calculations are performed in the report section itself. For the third, all the calculations are performed directly in the query bound to the report. All the numerical results were verified by comparing them with Excel templates, then exporting the data from the Planetary Protection Analysis program to Excel.

Beaudet, Robert A.↗
DOE OSTI2020

First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers

A unified approach for computing (i) spin-transfer torque in magnetic trilayers like spin valve and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces, and (ii) spin-orbit torque in magnetic bilayers of the type ferromagnet/spin-orbit-coupled material, where injected charge current flows parallel to the interface, was reviewed. The experimentally explored and technologically relevant spin-orbit-coupled materials include 5d heavy metals, topological insulators, Weyl semimetals, and transition metal dichalcogenides. This approach requires to construct the torque operator for a given Hamiltonian of the device and the steady-state nonequilibrium density matrix, where the latter is expressed in terms of the nonequilibrium Green’s functions and split into three contributions. Tracing these contributions with the torque operator automatically yields field-like and damping-like components of spin-transfer torque or spin-orbit torque vector, which is particularly advantageous for spin-orbit torque where the direction of these components depends on the unknown-in-advance orientation of the current-driven nonequilibrium spin density in the presence of spin-orbit coupling. Illustrative examples are provided by computing spin-transfer torque in a one-dimensional toy model of a magnetic tunnel junction and realistic Co/Cu/Co spin valve, both of which are described by first-principles Hamiltonians obtained from noncollinear density functional theory calculations, as well as by computing spin-orbit torque in a ferromagnetic layer described by a tight-binding Hamiltonian which includes spin-orbit proximity effect within ferromagnetic monolayers assumed to be generated by the adjacent monolayer transition metal dichalcogenide. In addition, it is shown here how spin-orbit proximity effect, quantified by computing (via first-principles retarded Green’s function) spectral functions and spin textures on monolayers of realistic ferromagnetic material like Co in contact with heavy metal or monolayer transition metal dichalcogenide, can be tailored to enhance the magnitude of spin-orbit torque. Furthermore, errors made in the calculation of spin-transfer torque are quantified when using Hamiltonian from collinear density functional theory, with rigidly rotated magnetic moments to create noncollinear magnetization configurations, instead of proper (but computationally more expensive) self-consistent Hamiltonian obtained from noncollinear density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

The Hubble Space Telescope fine guidance system operating in the coarse track pointing control mode

The Hubble Space Telescope (HST) Fine Guidance System has set new standards in pointing control capability for earth orbiting spacecraft. Two precision pointing control modes are implemented in the Fine Guidance System; one being a Coarse Track Mode which employs a pseudo-quadrature detector approach and the second being a Fine Mode which uses a two axis interferometer implementation. The Coarse Track Mode was designed to maintain FGS pointing error to within 20 milli-arc seconds (rms) when guiding on a 14.5 Mv star. The Fine Mode was designed to maintain FGS pointing error to less than 3 milli-arc seconds (rms). This paper addresses the HST FGS operating in the Coarse Track Mode. An overview of the implementation, the operation, and both the predicted and observed on orbit performance is presented. The discussion includes a review of the Fine Guidance System hardware which uses two beam steering Star Selector servos, four photon counting photomultiplier tube detectors, as well as a 24 bit microprocessor, which executes the control system firmware. Unanticipated spacecraft operational characteristics are discussed as they impact pointing performance. These include the influence of spherically aberrated star images as well as the mechanical shocks induced in the spacecraft during and following orbital day/night terminator crossings. Computer modeling of the Coarse Track Mode verifies the observed on orbit performance trends in the presence of these optical and mechanical disturbances. It is concluded that the coarse track pointing control function is performing as designed and is providing a robust pointing control capability for the Hubble Space Telescope.

Whittlesey, Richard↗
NASA NTRS2023

BRAINSTACK – A Platform for Artificial Intelligence & Machine Learning Collaborative Experiments on a Nano-Satellite

As the space economy continues to expand through increasingly easy access to advanced and inexpensive technology, space missions themselves have become more ambitious with exploration targets growing ever distant while simultaneously requiring larger guidance and communication budgets. These conflicting desires of distance and control drive the need for advanced on-board intelligent decision making to reduce communication and control limitations by automating as many mission functions as possible in-situ. While the amount of research on such Artificial Intelligence and Machine Learning (AI/ML) software modules has grown exponentially, the capacity to experimentally validate such software modules in space in a rapid and inexpensive format has not. To this end, the Nano Orbital Workshop (NOW) group at NASA Ames Research Center has been at the forefront of performing initial flight evaluation tests of ‘commercially’ available bleeding-edge computational platforms via what is programmatically referred to as the BrainStack on the TechEdSat (TES-n) flight series. This on-orbit computational platform provides an evaluation laboratory where advanced software experiments are pre-loaded into memory prior to launch, then executed as payloads during mission operations with results reported back and program tweaks or new training sets uploaded as needed. Processors selected as part of the BrainStack are of ideal size, packaging, and power consumption for easy integration into a cube satellite structure. These experiments have included the evaluation of small, high-performance GPUs and, more recently, neuromorphic processors, in LEO operations. Neuromorphic processors are of particular interest due to their superior power efficiency over GPUs in intelligent automation applications. The first TES-n flight test of an Intel first-generation Loihi neuromorphic processor launched on TES-13, January 13, 2022, and continues to operate in orbit despite no significant modifications to harden the processor against the space environment. The Intel Loihi Gen-1 on TES-13 is characterized by a 14nm 128-core Spiking Neural Network (SNN) able to support on-chip training. The processor is packaged in the Kapoho Bay USB module, providing a relatively straight-forward interface to the bus avionics system. The Kapoho Bay was in turn managed by an Intel Pentium single-board computer to handle scheduling of the software application payloads and communications with the satellite’s primary computer. The recently released Intel Loihi Gen-2, able to support integer-valued spike payloads and produced using 7nm process, will form part of the continually evolving BrainStack in the upcoming three TES-n/NOW flights. The Kapoho Point unit will incorporate eight Loihi-2 processors, enabling neural networks of up to one million neurons and one billion synapsis. Additionally, it is planned to measure the radiation environment these processors experience to understand any degradation or computational artifacts caused by long term space radiation exposure on these novel architectures. This evolving flexible and collaborative environment involving various research teams across NASA and other organizations is intended to be a convenient orbital test platform from which many anticipated future space automation applications may be initially tested.

Artificial Intelligence↗
DOE OSTI2016

Diverse wave-particle interactions for energetic ions that traverse Alfvén eigenmodes on their first full orbit

Neutral-beam ions that are deflected onto loss orbits by Alfvén eigenmodes (AE) on their first bounce orbit and are detected by a fast-ion loss detector (FILD) satisfy the “local resonance” condition proposed by Zhang et al. [Nucl. Fusion 55, 22002 (2015)]. This theory qualitatively explains FILD observations for a wide variety of AE-particle interactions. When coherent losses are measured for multiple AE, oscillations at the sum and difference frequencies of the independent modes are often observed in the loss signal. The amplitudes of the sum and difference peaks correlate weakly with the amplitudes of the fundamental loss-signal amplitudes but do not correlate with the measured mode amplitudes. In contrast to a simple uniform-plasma theory of the interaction [Chen et al., Nucl. Fusion 54, 083005 (2014)], the loss-signal amplitude at the sum frequency is often larger than the loss-signal amplitude at the difference frequency, indicating a more detailed computation of the orbital trajectories through the mode eigenfunctions is needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Computational analysis of interface-driven spin-orbit coupling in molecular adsorbates on transition metal dichalcogenides

Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bilevel electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy elements. To enhance SOC without synthesizing new materials, we leverage interfacial interactions between molecules and transition-element-based solid-state materials. This computational study investigates SOC splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides (TMDs) using density functional theory (DFT). The enhanced SOC splitting is attributed to strong orbital hybridization at the molecule-substrate interface. Specifically, Zn-phthalocyanine (ZnPC) on monolayer Mo⁢S 2 achieves a notable SOC splitting of ∼8 meV. Furthermore, when ZnPC forms self-assembled chains on Mo⁢S 2 , the splitting increases to ∼20 meV, driven by the formation of hybrid bands modulated by molecular periodicity. Furthermore, these findings highlight the role of interfacial and intermolecular interactions in inducing and enhancing SOC in surface-adsorbed molecules, providing a new strategy for molecular spintronic materials without complex synthetic efforts.

2-dimensional systems↗