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NASA NTRS2019

A Fast All-Sky Radiation Model for Solar Applications with Narrowband Irradiances on Tilted Surfaces (FARMS-NIT): Part II. The Cloudy-Sky Model

The Fast All-sky Radiation Model for Solar applications with Narrowband Irradiances on Tilted surfaces (FARMSNIT) reported in Part I of this study is enhanced to include the requirements for cloudy-sky conditions. Surface radiances in 2002 narrow-wavelength bands from 0.28 to 4.0 μm are analytically computed by solving the radiative transfer equation for five independent photon paths accounting for clear-sky absorption, Rayleigh scattering, and cloud absorption and scattering. The Simple Model of the Atmospheric Radiative Transfer of Sunshine (SMARTS) is used to provide the optical thickness of the clear-sky atmosphere. Unlike Part I, which approximates the computation of aerosol scattering using the single-scattering phase function, the cloud transmittance and reflectance are efficiently retrieved from a comprehensive look-up table pre-computed by a 32-stream DIScrete Ordinates Radiative Transfer (DISORT) model for possible cloud conditions as well as solar and viewing geometries. A resolution analysis is performed to assess the optimal balance between the computational efficiency and accuracy in the development of the look-up table. Model simulations by DISORT and TMYSPEC are used to evaluate the performance of FARMS-NIT under cloudy-sky conditions. Compared to DISORT, FARMS-NIT yields 2–3% uncertainties on average, but it substantially reduces the computational time because of the independent computation of cloud properties and the implementation of the look-up table. In contrast to TMYSPEC, which uses successive steps to empirically compute plane-of-array (POA) irradiances and spectral irradiances, FARMS-NIT directly solves spectral radiances from the radiative transfer equation, which profoundly increases the accuracy in surface irradiances, especially over inclined photovoltaics (PV) panels.

Xie, Yu↗

DOE OSTI2025

Plasmon Dynamics Driven by Aggregation of Tris(2,2′-bipyridine)ruthenium(II)-Functionalized Gold Nanoparticles Probed by XANES and Transient Absorption Spectroscopy

Energy conversion dynamics is critical for advancing next-generation photovoltaics, optoelectronics, and light-harvesting technologies. Noble metal plasmonic nanoparticles play a pivotal role as nanoscale electromagnetic confinement structures, driving photon-induced chemical reactions. In this study, we explore the effects of [Ru(bpy) 3 ] 2+ functionalization and aggregation on citrate-capped gold nanoparticles (AuNPs) of 40 and 100 nm diameters, focusing on molecule-plasmon interactions and their influence on electronic and energy dissipation properties. X-ray absorption near-edge spectroscopy (XANES) revealed that [Ru(bpy) 3 ] 2+ functionalization induces controlled aggregation without altering the oxidation state of gold. A more pronounced white-line intensity is observed in 40 nm AuNPs, consistent with greater s–p–d hybridization and a higher density of surface states, likely influenced by both nanoparticle size and aggregation. Transient absorption (TA) spectroscopy highlights faster electron–phonon relaxation dynamics in aggregated 40 nm nanoparticles, which is attributed to increased electron delocalization and more efficient coupling to the phonon bath. In contrast, 100 nm nanoparticles exhibit minimal changes due to a lower degree of aggregation. Interestingly, we observe that enhanced electron–phonon coupling in aggregated nanoparticles coincides with a slowing of electron–electron scattering. These observations suggest a competitive interplay between the two relaxation pathways, where enhanced energy transfer to the lattice in aggregated systems can suppress electronic thermalization. In conclusion, these findings underscore the critical role of nanoparticle size, aggregation, and molecule–surface interactions in modulating plasmonic dynamics and excited-state lifetimes and further provide valuable insights into designing tailored plasmonic systems with transformative potential for sensing, catalysis, and energy conversion.

36 MATERIALS SCIENCE↗

NASA NTRS2007

A Simple Stochastic Model for Generating Broken Cloud Optical Depth and Top Height Fields

A simple and fast algorithm for generating two correlated stochastic twodimensional (2D) cloud fields is described. The algorithm is illustrated with two broken cumulus cloud fields: cloud optical depth and cloud top height retrieved from Moderate Resolution Imaging Spectrometer (MODIS). Only two 2D fields are required as an input. The algorithm output is statistical realizations of these two fields with approximately the same correlation and joint distribution functions as the original ones. The major assumption of the algorithm is statistical isotropy of the fields. In contrast to fractals and the Fourier filtering methods frequently used for stochastic cloud modeling, the proposed method is based on spectral models of homogeneous random fields. For keeping the same probability density function as the (first) original field, the method of inverse distribution function is used. When the spatial distribution of the first field has been generated, a realization of the correlated second field is simulated using a conditional distribution matrix. This paper is served as a theoretical justification to the publicly available software that has been recently released by the authors and can be freely downloaded from http://i3rc.gsfc.nasa.gov/Public codes clouds.htm. Though 2D rather than full 3D, stochastic realizations of two correlated cloud fields that mimic statistics of given fields have proved to be very useful to study 3D radiative transfer features of broken cumulus clouds for better understanding of shortwave radiation and interpretation of the remote sensing retrievals.

Prigarin, Sergei M.↗

DOE OSTI2026

Direct Measurement of Diffusion Coefficients: Evidence for Diffusive Stochastic Heating in Collisionless Plasmas

Open questions in collisionless plasma dissipation can be addressed using space-based observations in different astrophysical environments, with implications for both astrophysical and laboratory plasma systems. We study a low-𝛽, highly imbalanced, sub-Alfvénic stream observed by Parker Solar Probe (PSP) to identify and distinguish between signatures of stochastic heating (SH) and resonant heating (RH) by parallel ion cyclotron waves (∥-ICWs). Prior work studying this stream [Trevor A. Bowen et al., Stochastic heating in the sub-Alfvénic solar wind, Phys. Rev. Lett. 135, 255201 (2025)] showed that the SH rate, accounting for intermittency, matched the amplitude of the local energy transfer (LET) rate, while the RH rate did not. This comparison relied on a number of assumptions regarding the nature of the diffusive process and the calculation of the LET rate. We introduce a novel technique of inverting the proton guiding center equation to empirically measure velocity-space diffusion coefficients using three-dimensional proton velocity distribution functions, from the ion electrostatic analyzer (the Solar Probe Analyzer for Ions) on PSP. Measured diffusion coefficients are used to determine phase-space heating rates, leading to a calculation of a fully kinetic heating rate independent of assumptions made in prior work. We show that scale-dependent analytic expressions for SH via noncoherent fluctuations match the empirical measurements from PSP data, provided that we account for intermittency in the heating calculation. In contrast, the derived heating rates for SH that accounts for the effects of the helicity barrier and heating rates for RH via ∥-ICWs do not peak in the same region of velocity space as the empirical measurements, nor do they reach the required magnitude. Our approach provides novel methodology to uniquely identify and constrain heating processes in collisionless plasmas and shows evidence of a Fokker-Planck-like diffusive process in the near-Sun solar wind.

Plasma kinetic theory↗

DOE OSTI2023

Molecular Geometry and Electronic Structure of Copper Corroles

Copper corroles are known for their unique multiconfigurational electronic structures in the ground state, which arise from the transfer of electrons from the π orbitals of the corrole to the d-orbital of copper. While density functional theory (DFT) provides reasonably good molecular geometries, the determination of the ground spin state and the associated energetics is heavily influenced by functional choice, particularly the percentage of the Hartree–Fock exchange. Using extended multireference perturbation theory methods (XMS-CASPT2), the functional choice can be assessed. The molecular geometries and electronic structures of both the unsubstituted and the meso-triphenyl copper corroles were investigated. A minimal active space was employed for structural characterization, while larger active spaces are required to examine the electronic structure. The XMS-CASPT2 investigations conclusively identify the ground electronic state as a multiconfigurational singlet (S o ) with three dominant electronic configurations in its lowest energy and characteristic saddled structure. In contrast, the planar geometry corresponds to the triplet state (T o ), which is approximately 5 kcal/mol higher in energy compared to the S o state for both the bare and substituted copper corroles. Notably, the planarity of the T o geometry is reduced in the substituted corrole compared with that in the unsubstituted one. By analyzing the potential energy surface (PES) between the S o and T o geometries using XMS-CASPT2, the multiconfigurational electronic structure is shown to transition toward a single electron configuration as the saddling angle decreases (i.e., as one approaches the planar geometry). Despite the ability of the functionals to reproduce the minimum energy structures, only the TPSSh-D 3 PES is reasonably close to the XMS-CASPT2 surface. Significant deviations along the PES are observed with other functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

A magnetic isolation and pointing system for the astrometric telescope facility

The astrometric telescope facility (ATF), a 20-meter telescope designed for long-term detection and observation of planetary systems outside of the solar system, is scheduled to be a major user of the Space Station's payload pointing system (PPS) capabilities. However, because the ATF has such a stringent pointing stability specification (as low as 0.01 arcsec error over the frequency range from 5 to 200 hertz) and requires +/- 180-degree roll rotation around the telescope's line of sight, the ATF's utilization of the PPS requires the addition of a mechanism or mechanisms to enhance the basic PPS capabilities. The results of a study conducted to investigate the ATF pointing performance achievable by the addition of a magnetic isolation and pointing (MIPS) system between the PPS upper gimbal and the ATF, and separately, by the addition of a passive isolation system between the Space Station and the PPS base are presented. In addition, the study produced requirements on magnetic force and gap motion as a function of the level of Space Station disturbance. These results were used to support the definition of a candidate MIPS. Pointing performance results from the study indicate that a MIPS can meet the ATF pointing requirements in the presence of a PPS base transitional acceleration of up to 0.018g, with reasonable restrictions placed on the isolation and pointing bandwidths. By contrast, the passive base isolator system must have an unrealistically low isolation bandwidth on all axes (less than 0.1 hertz) to meet ATF pointing requirements. The candidate MIPS is based on an assumed base translational disturbance of 0.01g. The system fits within the available annular region between the PPS and ATF while meeting power and weight limitations and providing the required payload roll motion. Payload data and power services are provided by noncontacting transfer devices.

Smith, Marcie↗

DOE OSTI2021

Examination of the sensitivity of quasifree reactions to details of the bound-state overlap functions

It is often stated that heavy-ion nucleon knockout reactions are mostly sensitive to the tails of the bound-state wave functions. In contrast, (p,2p) and (p,pn) reactions are known to access information on the full overlap functions within the nucleus. We analyze the oxygen isotopic chain and explore the differences between single-particle wave functions generated with potential models, used in the experimental analysis of knockout reactions, and ab initio computations from self-consistent Green's function theory. Contrary to common belief, we find that not only the tail of the overlap functions, but also their internal part is assessed in both reaction mechanisms, which are crucial to yield accurately determined spectroscopic information.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Isolation, bonding and reactivity of a monomeric stibine oxide

Abstract In contrast to phosphine oxides and arsine oxides, which are common and exist as stable monomeric species featuring the corresponding pnictoryl functional group (Pn=O/Pn + –O − ; Pn = P, As), stibine oxides are generally polymeric, and the properties of the unperturbed stiboryl group (Sb=O/Sb + –O − ) remain unexplored. We now report the isolation of the monomeric stibine oxide, Dipp 3 SbO (where Dipp = 2,6-diisopropylphenyl). Spectroscopic, crystallographic and computational studies provide insight into the nature of the Sb=O/Sb + –O − bond. Moreover, isolation of Dipp 3 SbO allows the chemistry of the stiboryl group to be explored. Here we show that Dipp 3 SbO can act as a Brønsted base, a hydrogen-bond acceptor and a transition-metal ligand, in addition engaging in 1,2-addition, O-for-F 2 exchange and O-atom transfer. In all cases, the reactivity of Dipp 3 SbO differed from that of the lighter congeners Dipp 3 AsO and Dipp 3 PO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Computational models of direct and indirect X‐ray breast imaging detectors for in silico trials

Abstract Background To facilitate in silico studies that investigate digital mammography (DM) and breast tomosynthesis (DBT), models replicating the variety in imaging performance of the DM and DBT systems, observed across manufacturers are needed. Purpose The main purpose of this work is to develop generic physics models for direct and indirect detector technology used in commercially available systems, with the goal of making them available open source to manufacturers to further tweak and develop the exact in silico replicas of their systems. Methods We recently reported on an in silico version of the SIEMENS Mammomat Inspiration DM/DBT system using an open‐source GPU‐accelerated Monte Carlo x‐ray imaging simulation code (MC‐GPU). We build on the previous version of the MC‐GPU codes to mimic the imaging performances of two other Food and Drug Administration (FDA)‐approved DM/DBT systems, such as Hologic Selenia Dimensions (HSD) and the General Electric Senographe Pristina (GSP) systems. In this work, we developed a hybrid technique to model the optical spread and signal crosstalk observed in the GSP and HSD systems. MC simulations are used to track each x‐ray photon till its first interaction within the x‐ray detector. On the other hand, the signal spread in the x‐ray detectors is modeled using previously developed analytical equations. This approach allows us to preserve the modeling accuracy offered by MC methods in the patient body, while speeding up secondary carrier transport (either electron–hole pairs or optical photons) using analytical equations in the detector. The analytical optical spread model for the indirect detector includes the depth‐dependent spread and collection of optical photons and relies on a pre‐computed set of point response functions that describe the optical spread as a function of depth. To understand the capabilities of the computational x‐ray detector models, we compared image quality metrics like modulation transfer function (MTF), normalized noise power spectrum (NNPS), and detective quantum efficiency (DQE), simulated with our models against measured data. Please note that the purpose of these comparisons with measured data would be to gauge if the model developed as part of this work could replicate commercially used direct and indirect technology in general and not to achieve perfect fits with measured data. Results We found that the simulated image quality metrics such as MTF, NNPS, and DQE were in reasonable agreement with experimental data. To demonstrate the imaging performance of the three DM/DBT systems, we integrated the detector models with the VICTRE pipeline and simulated DM images of a fatty breast model containing a spiculated mass and a calcium oxalate cluster. In general, we found that the images generated using the indirect model appeared more blurred with a different noise texture and contrast as compared to the systems with direct detectors. Conclusions We have presented computational models of three commercially available FDA‐approved DM/DBT systems, which implement both direct and indirect detector technology. The updated versions of the MC‐GPU codes that can be used to replicate three systems are available in open source format through GitHub.

Sengupta, Aunnasha↗

NASA NTRS2012

Near Earth Asteroid Human Mission Possibilities Using Nuclear Thermal Rocket (NTR) Propulsion

The NTR is a proven technology that generates high thrust and has a specific impulse (Isp (is) approximately 900 s) twice that of today's best chemical rockets. During the Rover and NERVA (Nuclear Engine for Rocket Vehicle Applications) programs, twenty rocket reactors were designed, built and ground tested. These tests demonstrated: (1) a wide range of thrust; (2) high temperature carbide-based nuclear fuel; (3) sustained engine operation; (4) accumulated lifetime; and (5) restart capability - all the requirements needed for a human mission to Mars. Ceramic metal fuel was also evaluated as a backup option. In NASA's recent Mars Design reference Architecture (DRA) 5.0 study, the NTR was selected as the preferred propulsion option because of its proven technology, higher performance, lower launch mass, versatile vehicle design, simple assembly, and growth potential. In contrast to other advanced propulsion options, NTP requires no large technology scale-ups. In fact, the smallest engine tested during the Rover program - the 25 klbf 'Pewee' engine is sufficient for a human Mars mission when used in a clustered engine configuration. The 'Copernicus crewed NTR Mars transfer vehicle design developed for DRA 5.0 has significant capability that can enable reusable '1-year' round trip human missions to candidate near Earth asteroids (NEAs) like 1991 JW in 2027, or 2000 SG344 and Apophis in 2028. A robotic precursor mission to 2000 SG344 in late 2023 could provide an attractive Flight Technology Demonstration of a small NTR engine that is scalable to the 25 klbf-class engine used for human missions 5 years later. In addition to the detailed scientific data gathered from on-site inspection, human NEA missions would also provide a valuable 'check out' function for key elements of the NTR transfer vehicle (its propulsion module, TransHab and life support systems, etc.) in a 'deep space' environment prior to undertaking the longer duration Mars orbital and landing missions that would follow. The initial mass in low Earth orbit required for a mission to Apophis is approximately 323 t consisting of the NTR propulsion module ((is) approximately 138 t), the integrated saddle truss and LH2 drop tank assembly ((is) approximately 123 t), and the 6-crew payload element ((is) approximately 62 t). The later includes a multi-mission Space Excursion Vehicle (MMSEV) used for close-up examination and sample gathering. The total burn time and required restarts on the three 25 klbf 'Pewee-class' engines operating at Isp (is) approximately 906 s, are approximately 76.2 minutes and 4, respectively, well below the 2 hours and 27 restarts demonstrated on the NERVA eXperimental Engine, the NRX-XE. The paper examines the benefits, requirements and characteristics of using NTP for the above NEA missions. The impacts on vehicle design of HLV payload volume and lift capability, crew size, and reusability are also quantified.

Borowski, Stanley↗

NASA NTRS1943

Heat Transfer Through Turbulent Friction Layers

The "general Prandtl number" Pr(exp 1) - A(sub q)/A Pr, aside from the Reynolds number determines the ratio of turbulent to molecular heat transfer, and the temperature distribution in turbulent friction layers. A(sub q) = exchange coefficient for heat; A = exchange coefficient for momentum transfer. A formula is derived from the equation defining the general Prandtl number which describes the temperature as a function of the velocity. For fully developed thermal boundary layers all questions relating to heat transfer to and from incompressible fluids can be treated in a simple manner if the ratio of the turbulent shear stress to the total stress T(sub t)/T in the layers near the wall is known, and if the A(sub q)/A can be regarded as independent of the distance from the wall. The velocity distribution across a flat smooth channel and deep into the laminar sublayer was measured for isothermal flow to establish the shear stress ratio T(sub t)/T and to extend the universal wall friction law. The values of T(sub t)/T which resulted from these measurements can be approximately represented by a linear function of the velocity in the laminar-turbulent transition zone. The effect of the temperature relationship of the material values on the flow near the wall is briefly analyzed. It was found that the velocity at the laminar boundary (in contrast to the thickness of the laminar layer) is approximately independent of the temperature distribution. The temperature gradient at the wall and the distribution of temperature and heat flow in the turbulent friction layers were calculated on the basis of the data under two equations. The derived formulas and the figures reveal the effects of the Prandtl number, the Reynolds number, the exchange quantities and the temperature relationship of the material values.

Reichardt, H.↗

DOE OSTI2024

Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents

Deep eutectic solvents (DESs) are emerging as environmentally friendly designer solvents for mass transport and heat transfer processes in industrial applications; however, the lack of accurate tools to predict and thus control their viscosities under both a range of environmental factors and formulations hinders their general application. While DESs may serve as designer solvents, with nearly unlimited combinations, this unfortunately makes it experimentally infeasible to comprehensively measure the viscosities of all DESs of potential industrial interest. To assist in the design of DESs, we have developed several new machine learning (ML) models that accurately and rapidly predict the viscosities of a diverse group of DESs at different temperatures and molar ratios using, to date, one of the most comprehensive data sets containing the properties of over 670 DESs over a wide range of temperatures (278.15–385.25 K). Three ML models, including support vector regression (SVR), feed forward neural networks (FFNNs), and categorical boosting (CatBoost), were developed to predict DES viscosity as a function of temperature and molar ratio and contrasted with multilinear and two-factor polynomial regression baselines. Further, quantum chemistry-based, COSMO-RS-derived sigma profile (σ-profile) features were used as inputs for the ML models. The CatBoost model is excellent at externally predicting DES viscosity, as indicated by high R 2 (0.99) and low root-mean-square-error (RMSE) and average absolute relative deviations (AARD) (5.22%) values for the testing data sets, and 98% of the data points lie within the 15% of AARD deviations. Furthermore, SHapley additive explanation (SHAP) analysis was employed to interpret the ML results and rationalize the viscosity predictions. The result is an ML approach that accurately predicts viscosity and will aid in accelerating the design of appropriate DESs for industrial applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Extracellular matrix controls tubulin monomer levels in hepatocytes by regulating protein turnover

Cells have evolved an autoregulatory mechanism to dampen variations in the concentration of tubulin monomer that is available to polymerize into microtubules (MTs), a process that is known as tubulin autoregulation. However, thermodynamic analysis of MT polymerization predicts that the concentration of free tubulin monomer must vary if MTs are to remain stable under different mechanical loads that result from changes in cell adhesion to the extracellular matrix (ECM). To determine how these seemingly contradictory regulatory mechanisms coexist in cells, we measured changes in the masses of tubulin monomer and polymer that resulted from altering cell-ECM contacts. Primary rat hepatocytes were cultured in chemically defined medium on bacteriological petri dishes that were precoated with different densities of laminin (LM). Increasing the LM density from low to high (1-1000 ng/cm2), promoted cell spreading (average projected cell area increased from 1200 to 6000 microns2) and resulted in formation of a greatly extended MT network. Nevertheless, the steady-state mass of tubulin polymer was similar at 48 h, regardless of cell shape or ECM density. In contrast, round hepatocytes on low LM contained a threefold higher mass of tubulin monomer when compared with spread cells on high LM. Furthermore, similar results were obtained whether LM, fibronectin, or type I collagen were used for cell attachment. Tubulin autoregulation appeared to function normally in these cells because tubulin mRNA levels and protein synthetic rates were greatly depressed in round cells that contained the highest level of free tubulin monomer. However, the rate of tubulin protein degradation slowed, causing the tubulin half-life to increase from approximately 24 to 55 h as the LM density was lowered from high to low and cell rounding was promoted. These results indicate that the set-point for the tubulin monomer mass in hepatocytes can be regulated by altering the density of ECM contacts and changing cell shape. This finding is consistent with a mechanism of MT regulation in which the ECM stabilizes MTs by both accepting transfer of mechanical loads and altering tubulin degradation in cells that continue to autoregulate tubulin synthesis.

Non-NASA Center↗

NASA NTRS1996

Effects of modeling errors on trajectory predictions in air traffic control automation

Air traffic control automation synthesizes aircraft trajectories for the generation of advisories. Trajectory computation employs models of aircraft performances and weather conditions. In contrast, actual trajectories are flown in real aircraft under actual conditions. Since synthetic trajectories are used in landing scheduling and conflict probing, it is very important to understand the differences between computed trajectories and actual trajectories. This paper examines the effects of aircraft modeling errors on the accuracy of trajectory predictions in air traffic control automation. Three-dimensional point-mass aircraft equations of motion are assumed to be able to generate actual aircraft flight paths. Modeling errors are described as uncertain parameters or uncertain input functions. Pilot or autopilot feedback actions are expressed as equality constraints to satisfy control objectives. A typical trajectory is defined by a series of flight segments with different control objectives for each flight segment and conditions that define segment transitions. A constrained linearization approach is used to analyze trajectory differences caused by various modeling errors by developing a linear time varying system that describes the trajectory errors, with expressions to transfer the trajectory errors across moving segment transitions. A numerical example is presented for a complete commercial aircraft descent trajectory consisting of several flight segments.

Jackson, Michael R. C.↗

DOE OSTI2026

Selectivity in gas–liquid interactions: Molecular beam scattering of CD 4 and ND 3 from an aqueous flat liquid jet

The dynamics of polar and nonpolar molecules colliding with an aqueous surface are characterized by scattering molecular beams of deuterated methane and ammonia, CD 4 and ND 3 (E i = 28.9 and 30.3 kJ mol −1 , respectively), from a flat liquid jet of cold salty water (8 m LiBr, 230 K). Translational energy distributions of scattered species collected as a function of collision geometry probe both impulsive scattering (IS) and thermal desorption (TD) mechanisms. Here, we find that CD 4 scattering is dominated by IS and exhibits a super-specular angular distribution. The fraction of TD scattering events is notably smaller for cold salty water than for dodecane, consistent with a higher free energy of solvation for CD 4 in the water jet. In contrast, no scattering signal is seen for ND 3 from the water jet, a result attributed to the high solubility and efficient protonation of ND 3 in liquid water. The IS channel for CD 4 was analyzed using a soft-sphere model, yielding a higher internal energy (E int ) and lower effective surface mass (m eff ) than was seen for Ne/water; the higher value of E int is attributed to rotational excitation of the scattered CD 4 . These findings demonstrate that the outcomes of a gas–liquid collision—scattering trajectory, surface adherence, and energy transfer—are directed at the molecular level by both the gaseous scatterer and liquid surface.

Foreman, Madison M. [University of California, Ber↗

DOE OSTI2024

High acoustic velocity x -cut lithium niobate sub-terahertz electromechanics

Micromechanical resonators operating above 100 GHz are favorable candidates for quantum physics studies due to their stronger ability to withstand thermal fluctuations, allowing them to remain in the quantum ground state even at kelvin temperatures. Furthermore, electromechanical resonators at sub-terahertz frequencies enable high-speed data transfer in modern communication technologies, making them attractive for communication industries. Recently, sub-terahertz electromechanics has been demonstrated on z-cut thin-film lithium niobate. Yet, the x-cut thin-film lithium niobate is more advantageous for scaling above 100 GHz due to its faster acoustic velocity. Here, we report sub-terahertz electromechanics on x-cut thin-film lithium niobate utilizing the thickness-longitudinal mode. In addition, we study the orientation dependence of these mechanical resonators due to the anisotropy of lithium niobate. We find that devices with a cross section close to the xy plane can be more efficiently excited, in contrast to those near the xz plane. This difference stems from the orientation-dependent nature of the e12 piezoelectric coupling element of the x-cut lithium niobate film. This investigation could assist in optimizing resonator designs by choosing the crystallographic direction that offers the best performance for specific functionalities.

Physics↗

NASA NTRS2008

NaK Variable Conductance Heat Pipe for Radioisotope Stirling Systems

In a Stirling radioisotope power system, heat must continually be removed from the General Purpose Heat Source (GPHS) modules to maintain the modules and surrounding insulation at acceptable temperatures. The Stirling convertor normally provides most of this cooling. If the Stirling convertor stops in the current system, the insulation is designed to spoil, preventing damage to the GPHS, but also ending use of that convertor for the mission. An alkali-metal Variable Conductance Heat Pipe (VCHP) was designed to allow multiple stops and restarts of the Stirling convertor. In the design of the VCHP for the Advanced Stirling Radioisotope Generator, the VCHP reservoir temperature can vary between 40 and 120 C. While sodium, potassium, or cesium could be used as the working fluid, their melting temperatures are above the minimum reservoir temperature, allowing working fluid to freeze in the reservoir. In contrast, the melting point of NaK is -12 C, so NaK can't freeze in the reservoir. One potential problem with NaK as a working fluid is that previous tests with NaK heat pipes have shown that NaK heat pipes can develop temperature non-uniformities in the evaporator due to NaK's binary composition. A NaK heat pipe was fabricated to measure the temperature non-uniformities in a scale model of the VCHP for the Stirling Radioisotope system. The temperature profiles in the evaporator and condenser were measured as a function of operating temperature and power. The largest delta T across the condenser was 2S C. However, the condenser delta T decreased to 16 C for the 775 C vapor temperature at the highest heat flux applied, 7.21 W/ square cm. This decrease with increasing heat flux was caused by the increased mixing of the sodium and potassium in the vapor. This temperature differential is similar to the temperature variation in this ASRG heat transfer interface without a heat pipe, so NaK can be used as the VCHP working fluid.

Tarau, Calin↗

DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗