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All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Interannual Variability of Martian Global Dust Storms: Simulations with a Low-Order Model of the General Circulation

We present simulations of the interannual variability of martian global dust storms (GDSs) with a simplified low-order model (LOM) of the general circulation. The simplified model allows one to conduct computationally fast long-term simulations of the martian climate system. The LOM is constructed by Galerkin projection of a 2D (zonally averaged) general circulation model (GCM) onto a truncated set of basis functions. The resulting LOM consists of 12 coupled nonlinear ordinary differential equations describing atmospheric dynamics and dust transport within the Hadley cell. The forcing of the model is described by simplified physics based on Newtonian cooling and Rayleigh friction. The atmosphere and surface are coupled: atmospheric heating depends on the dustiness of the atmosphere, and the surface dust source depends on the strength of the atmospheric winds. Parameters of the model are tuned to fit the output of the NASA AMES GCM and the fit is generally very good. Interannual variability of GDSs is possible in the IBM, but only when stochastic forcing is added to the model. The stochastic forcing could be provided by transient weather systems or some surface process such as redistribution of the sand particles in storm generating zones on the surface. The results are sensitive to the value of the saltation threshold, which hints at a possible feedback between saltation threshold and dust storm activity. According to this hypothesis, erodable material builds up its a result of a local process, whose effect is to lower the saltation threshold until a GDS occurs. The saltation threshold adjusts its value so that dust storms are barely able to occur.

Pankine, A. A.↗
DOE OSTI2026

Strategic Energy Plan: Playa de Ponce, Ponce, Puerto Rico

Un Nuevo Amanecer Inc. (UNA), a community-based NGO (501C(3)), sought technical assistance through the U.S. Department of Energy's (DOE's) Energy Technology Innovation Partnership Project (ETIPP) to develop a strategic energy plan (SEP) for the community of Playa de Ponce on the south coast of Puerto Rico. A SEP helps communities identify energy goals and priority projects, and outline strategies and actions to build a shared path toward their energy vision. The primary goal of this SEP is to collaboratively explore pathways for the community's energy future. Researchers from the National Laboratory of the Rockies (NLR) engaged with the community for a period of seven months and facilitated a series of in-person community engagement workshops along with ETIPP regional partner Puerto Rico Hispanic Federation, UNA, and community leaders. The SEP workshops were held twice, March 18-20 and June 24-26, 2025. Through facilitated discussions, the community worked together to define and articulate a clear vision for its short-, medium-, and long-term energy goals. The workshops played a key role in identifying the specific strategies and priority projects that would best suit the needs of the community. The discussions outlined the community's energy aspirations, establishing a shared vision, setting goals, and outlining the priority actions needed to bring them to fruition. During the workshops, the community shared some of the most pressing energy challenges that they face on a regular basis, such as high energy costs that disproportionately impact an aging population and unreliable electricity during extreme weather events that result in frequent power outages. These issues have also exacerbated risks to public health and safety of the community. In response, UNA requested technical assistance through ETIPP to inform the development of a SEP tailored to Playa de Ponce to support its energy vision. This document explores four community-driven energy strategies aligned with that vision. Figure 1 shows the strategies outlined in this plan, which are categorized into three focus areas as identified by the community: energy reliability; safety and security; and stakeholder participation, education, and capacity building. This document serves as a shared roadmap for developing and implementing energy solutions that meet the needs of Playa de Ponce. It is intended to serve as a public resource for the community, UNA, and local authorities - providing tools, information and a shared foundation to inform future implementation efforts. This plan is intended to complement ongoing planning frameworks at the municipal, regional, and island-wide levels. As a living document, this SEP can evolve alongside Playa de Ponce's changing energy goals, while offering a framework to help them realize their energy vision.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2000

Observing Tropospheric Ozone From Space

The importance of tropospheric ozone embraces a spectrum of relevant scientific issues ranging from local environmental concerns, such as damage to the biosphere and human health, to those that impact global change questions, Such is climate warming. From an observational perspective, the challenge is to determine the tropospheric ozone global distribution. Because its lifetime is short compared with other important greenhouse gases that have been monitored over the past several decades, the distribution of tropospheric ozone cannot be inferred from a relatively small set of monitoring stations. Therefore, the best way to obtain a true global picture is from the use of space-based instrumentation where important spatial gradients over vast ocean expanses and other uninhabited areas can be properly characterized. In this paper, the development of the capability to measure tropospheric ozone from space over the past 15 years is summarized. Research in the late 1980s successfully led to the determination of the climatology of tropospheric ozone as a function of season; more recently, the methodology has improved to the extent where regional air pollution episodes can be characterized. The most recent modifications now provide quasi-global (50 N) to 50 S) maps on a daily basis. Such a data set would allow for the study of long-range (intercontinental) transport of air pollution and the quantification of how regional emissions feed into the global tropospheric ozone budget. Future measurement capabilities within this decade promise to offer the ability to provide Concurrent maps of the precursors to the in situ formation of tropospheric ozone from which the scientific community will gain unprecedented insight into the processes that control global tropospheric chemistry

Fishman, Jack↗
NASA NTRS2024

Discounting Water for Optimal Carbon Gain as a Basis of Stomatal Closure

The exchange of carbon dioxide and water vapor between terrestrial ecosystems and the atmosphere is regulated by stomata (small pores in the leaves of plants). Unsurprisingly, environmental factors controlling the opening and closure of stomata has been sought as early as 1800. One approach, popularized in the early 1970s, is a stomatal optimization framework. This framework is based on the hypothesis that plants optimize carbon gain subject to water loss or water availability constraints. This constraint optimization problem was solved in various forms assuming instantaneous adjustments of stomatal aperture to maximize a reward function with no future foresight or legacy effects. Holtzman et al. (2024, https://doi.org/10.1029/2023av001113) offers a novel approach that can diagnose the effective timescale over which the reward function maximization must be time-integrated. The developed method thus optimizes an integrated carbon gain function but adjusted by a discount factor subject to water availability in the root zone. The discount factor considers how the plant values carbon gain to save water and its timescale can be inferred from observations because the model is analytically tractable. The results suggest that the most important climate factor that determines this discount timescale is multi-annual mean of the longest dry period during the growing season. The findings highlight how local climate traits influence the spatial variation in ecosystem-level water use strategies. This sets the stage for expanding such a framework to cases where multiple constraints act in concert while operating at distinct time scales.

stomata↗
NASA NTRS1994

The Fraternal Twins of Quartet O4(+)

Eleven stationary geometries of quartet O4(+) have been studied by ab initio methods. The geometries were optimized at the Complete Active Space Self-Consistent Field (CASSCF) level of theory and the energies were calculated by the multiconfigurational second order pertubation method (CASPT2), using Double-Zeta Plus polarization (DZP), Triple-Zeta Plus Double Polarization (TZ2P), average Atomic Natural Orbital (ANO) (5s4p2d) and average ANO (6s5p3d2f) basis sets. The rectangular and trans-planar structures are found to be the most stable, with an energy barrier to conversion between the two at the threshold of dissociation. Both have a delocalized hole and are stable relative to separated 02 and 02(+)by 11.0 and 11.5 kcal/mol for the rectangular and the 2 trans-planar structure, respectively, compared with the experimentally deduced energy in the range of 9.2 to 10.8 kcal/mol. The adiabatic ionization potentials of 04 and 02 are computed to be 11.67 and 12.21 eV, while experimental values are 11.66 and 12.07 eV, respectively. The vibrational frequencies have been computed for all degrees of freedom at the CASSCF level of theory. Symmetry breaking is found to be a particular problem in the computation of the antisymmetric stretch frequency for the delocalized structures at the CASSCF level of theory. Attempts to rectify these problems using the restricted active space self-consistent field (RASSCF) method leads to additional difficulties, but further analysis yields insight into the symmetry breaking and problems with earlier calculations. Finally, a nonorthogonal configuration interaction (CI) calculation based on the interaction of localized CASSCF wave functions using the Complete Active Space State Interation (CASSI) method leads to a balanced treatment of the antisymmetric stretch which is free from symmetry breaking. The study explains the four most prominent absorption frequencies observed in the partially unassigned IR spectrum of O4(+) isolated in solid neon as the antisymmetric OO stretch, and the combination band of the symmetric and antisymmetric 00 stretch of both the rectangular and trans-planar structures.

Lindh, Roland↗
NASA NTRS2011

Comment on "An Analysis of VLF Electric Field Spectra Measured in Titan's Atmosphere by The Huygens Probe" By J. A. Morente et al.

Morente et al. have recently revisited the VLF electric field measurements made with the Permittivity, Wave and Altimetry (PWA) instrument during the descent of the Huygens Probe through the atmosphere of Titan. They assert that they have identified several harmonics of the transverse resonance mode of the surface?]ionosphere cavity, which would prove the existence of an electrical activity in the atmosphere of the largest satellite of Saturn. We refute this finding on the basis that it results from an artifact due to an improper analysis of the data set. [2] The investigators of the Permittivity, Wave and Altimetry (PWA) experiment on the Huygens Probe have reported the extremely low frequency (ELF) and very low frequency (VLF) electric signals recorded during the descent through the atmosphere of Titan. The PWA data are archived in the Planetary Science Archive (PSA) of ESA, and an extensive description of the instrument is at the disposal of the scientific community. Morente and his coworkers have revisited this data set and reported the results of their investigations in two papers. In a first paper, they claim that they have detected in the ELF range (0.100 Hz) several harmonics of a global resonance allegedly generated by lightning activity in the spherical cavity guide formed by the surface of Titan and the inner boundary of the ionosphere, a phenomenon similar to the Schumann resonance observed at EartH In the second paper dedicated to the VLF electric signal recorded by PWA, in the range 0.10 kHz, they argue that they can also bring out the transverse resonance and its harmonics, a more local phenomenon that develops around the excitation source and whose frequency is controlled by the separation between Titan?fs surface and the inner ionospheric boundary. [3] The PWA investigators have analyzed the narrowband ELF signal at about 36 Hz effectively observed during the entire descent. They have not endorsed, however, the alternative approach of Morente et al. that discloses additional ELF narrow-band signals and numerous related harmonics. Hamelin et al. and Beghin et al. have questioned the work of Morente and his coworkers and demonstrated unambiguously that their findings are mere artifacts entirely due to a faulty procedure. Morente et al. refuted this critical analysis of their ELF paper in a rebuttal. The present comment draws a parallelism between the ELF and VLF papers and demonstrates that the VLF signal carries no evidence whatever of any transverse resonance. The analyses of the ELF and VLF signals by Morente and his coworkers are flawed, and their conclusions are shown here to be invalid. A more comprehensive and thorough assessment of the numerical approaches proposed by Morente et al. is given by Berthelin et al..

Grard, Rejean↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗
NASA NTRS1993

MAMS: High resolution atmospheric/surface properties

The Multispectral Atmospheric Mapping Sensor (MAMS) has been used for a number of investigations over the last 8 years. It has served as the basis for retrieval technique development, for atmospheric process studies, and to retrieve geophysical parameters at the surface (land and ocean). It was used most recently to collect high resolution visible and infrared imagery for the CaPE and STORMFEST experiments during FY91 and FY92. The Wildfire spectrometer (similar to MAMS but with different infrared channels) was also used during STORMFEST. The goals of MAMS during CaPE were: (1) to collect MAMS data to support the overall CaPE science objectives; (2) refine techniques for the retrieval of atmospheric moisture and surface geophysical parameters; (3) map the moisture distributions associated with the sea breeze front over Florida with MAMS ancillary satellite data on a case study basis; (4) identify surface features which may serve as local sources of heat and moisture and influence preferential convective regions over Florida, and (5) process MAMS data and derived relevant geophysical parameters to support other CaPE investigators. For STORMFEST both the MAMS and Wildfire spectrometers were used to collect unique multispectral data to study atmospheric processes. The Wildfire objectives were: (1) to collect high quality Wildfire data in conjunction with other in situ and remote measurements available during the STORMFEST field phase (1 February - 15 March 1992); (2) to develop algorithms to retrieve total ozone content and compare with those from TOMS and HIRS (IR); and (3) along with water vapor imagery, use the ozone data to better understand the 3-dimensional structure and dynamics of jet streaks and frontal systems in a case study investigation. The MAMS objectives were: (1) collect MAMS data to support a GSFC investigation of gravity waves; and (2) process the MAMS data to locate gravity wave features, and produce various moisture products in support of the gravity wave investigation. The research activities over the last year are presented and they focused on analyzing the CaPE data sets and collecting and starting preliminary analysis of the STORMFEST MAMS and Wildfire data.

Jedlovec, Gary J.↗
NASA NTRS1993

Calculation of molecular excitation rates

State-to-state collisional excitation rates for interstellar molecules observed by radio astronomers continue to be required to interpret observed line intensities in terms of local temperatures and densities. A problem of particular interest is collisional excitation of water which is important for modeling the observed interstellar masers. In earlier work supported by a different NASA Grant, excitation of water in collisions with He atoms was studied; after many years of successively more refined calculations that problem now seems to be well understood, and discrepancies with earlier experimental data for related (pressure broadening) phenomena are believed to reflect experimental errors. Because of interstellar abundances, excitation by H2, the dominant interstellar species, is much more important than excitation by He, although it has been argued that rates for excitation by these are similar. Under the current grant theoretical study of this problem has begun which is greatly complicated by the additional degrees of freedom which must be included both in determining the interaction potential and also in the molecular scattering calculation. We have now computed the interaction forces for nearly a thousand molecular geometries and are close to having an acceptable global fit to these points which is necessary for the molecular dynamics calculations. Also, extensive modifications have been made to the molecular scattering code, MOLSCAT. These included coding the rotational basis sets and coupling matrix elements required for collisions of an asymmetric top with a linear rotor. A new method for numerical solution of the coupled equations has been incorporated. Because of the long-ranged nature of the water-hydrogen interaction it is necessary to integrate the equations to rather large intermolecular separations, and the integration methods previously available in MOLSCAT are not ideal for such cases. However, the method used by Alexander in his HIBRIDON code is particularly suited for such cases. We have obtained this code and incorporated that part which solves the coupled differential equations as an option in the MOLSCAT program.

Flynn, George↗
NASA NTRS2011

Multi-Sensor Aerosol Products Sampling System

Global and local properties of atmospheric aerosols have been extensively observed and measured using both spaceborne and ground-based instruments, especially during the last decade. Unique properties retrieved by the different instruments contribute to an unprecedented availability of the most complete set of complimentary aerosol measurements ever acquired. However, some of these measurements remain underutilized, largely due to the complexities involved in analyzing them synergistically. To characterize the inconsistencies and bridge the gap that exists between the sensors, we have established a Multi-sensor Aerosol Products Sampling System (MAPSS), which consistently samples and generates the spatial statistics (mean, standard deviation, direction and rate of spatial variation, and spatial correlation coefficient) of aerosol products from multiple spacebome sensors, including MODIS (on Terra and Aqua), MISR, OMI, POLDER, CALIOP, and SeaWiFS. Samples of satellite aerosol products are extracted over Aerosol Robotic Network (AERONET) locations as well as over other locations of interest such as those with available ground-based aerosol observations. In this way, MAPSS enables a direct cross-characterization and data integration between Level-2 aerosol observations from multiple sensors. In addition, the available well-characterized co-located ground-based data provides the basis for the integrated validation of these products. This paper explains the sampling methodology and concepts used in MAPSS, and demonstrates specific examples of using MAPSS for an integrated analysis of multiple aerosol products.

Petrenko, M.↗
DOE OSTI2022

General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds

Here, a generalized, projection-based transformation of the method-agnostic Fock operator in various ab initio fragment-based quantum chemistry methods has been developed for the treatment of interfragment covalent bonds. This transformation freezes the relevant localized molecular orbital associated with each interfragment bond, thereby restricting the variational subspace of the fragment wave functions, in order to maintain the proper physical characteristics of the involved covalent bonds. In addition, sets of orbitals that would lead to multiple occupancy of certain orbitals are explicitly removed from the variational space. The transformation is developed for the specific case of mutually orthonormal frozen and unfrozen orbitals within each fragment. The newly developed approach is then used to study model systems with two popular ab initio fragment-based methods, and the results of these calculations are compared to those obtained by existing methodologies. Analysis is focused on both quantitative and qualitative accuracy as well as computational scalability and stability. Other methods for which the developed formalisms are appropriate are outlined, and future extensions of the methods are discussed.

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

Stress field rotation or block rotation: An example from the Lake Mead fault system

The Coulomb criterion, as applied by Anderson (1951), has been widely used as the basis for inferring paleostresses from in situ fault slip data, assuming that faults are optimally oriented relative to the tectonic stress direction. Consequently if stress direction is fixed during deformation so must be the faults. Freund (1974) has shown that faults, when arranged in sets, must generally rotate as they slip. Nur et al., (1986) showed how sufficiently large rotations require the development of new sets of faults which are more favorably oriented to the principal direction of stress. This leads to the appearance of multiple fault sets in which older faults are offset by younger ones, both having the same sense of slip. Consequently correct paleostress analysis must include the possible effect of fault and material rotation, in addition to stress field rotation. The combined effects of stress field rotation and material rotation were investigated in the Lake Meade Fault System (LMFS) especially in the Hoover Dam area. Fault inversion results imply an apparent 60 degrees clockwise (CW) rotation of the stress field since mid-Miocene time. In contrast structural data from the rest of the Great Basin suggest only a 30 degrees CW stress field rotation. By incorporating paleomagnetic and seismic evidence, the 30 degrees discrepancy can be neatly resolved. Based on paleomagnetic declination anomalies, it is inferred that slip on NW trending right lateral faults caused a local 30 degrees counter-clockwise (CCW) rotation of blocks and faults in the Lake Mead area. Consequently the inferred 60 degrees CW rotation of the stress field in the LMFS consists of an actual 30 degrees CW rotation of the stress field (as for the entire Great Basin) plus a local 30 degrees CCW material rotation of the LMFS fault blocks.

Ron, Hagai↗
NASA NTRS2002

Miniature Heat Transport System for Spacecraft Thermal Control

Loop heat pipes (LHP) are efficient devices for heat transfer and use the basic principle of a closed evaporation-condensation cycle. The advantage of using a loop heat pipe over other conventional methods is that large quantities of heat can be transported through a small cross-sectional area over a considerable distance with no additional power input to the system. By using LHPs, it seems possible to meet the growing demand for high-power cooling devices. Although they are somewhat similar to conventional heat pipes, LHPs have a whole set of unique properties, such as low pressure drops and flexible lines between condenser and evaporator, that make them rather promising. LHPs are capable of providing a means of transporting heat over long distances with no input power other than the heat being transported because of the specially designed evaporator and the separation of liquid and vapor lines. For LHP design and fabrication, preliminary analysis on the basis of dimensionless criteria is necessary because of certain complicated phenomena that take place in the heat pipe. Modeling the performance of the LHP and miniaturizing its size are tasks and objectives of current research. In the course of h s work, the LHP and its components, including the evaporator (the most critical and complex part of the LHP), were modeled with the corresponding dimensionless groups also being investigated. Next, analysis of heat and mass transfer processes in the LHP, selection of the most weighted criteria from known dimensionless groups (thermal-fluid sciences), heat transfer rate limits, (heat pipe theory), and experimental ratios which are unique to a given heat pipe class are discussed. In the third part of the report, two-phase flow heat and mass transfer performances inside the LHP condenser are analyzed and calculated for Earth-normal gravity and microgravity conditions. On the basis of recent models and experimental databanks, an analysis for condensing two-phase flow regimes, pressure gradients, and local heat transfer coefficients using ammonia, propylene, and R134, are carried out.

Ochterbeck, Jay M.↗
DOE OSTI2023

Phase-field modeling of solid-state metathesis reactions with the charge neutrality constraint

In this work, we present a phase-field model that captures the evolution of ionic concentrations and phase fractions during solid-state metathesis (SSM) reactions where diffusion limits the rate of transformation. The evolution of the mole fraction of each ion is obtained via governing equations that describe the reduction of a free energy, which includes an energy landscape with local minima located at compositions corresponding to stable products. We utilized two Lagrange multipliers to impose constraints of electroneutrality as well as on the sum of mole fractions, which were then eliminated to derive set of two partial differential equations that describe the dynamics of the mole fraction evolution. From these governing equations, the expressions for effective mobilities for the cations and the anions were obtained. We first study the effect of mobilities of ions on the reaction kinetics, using a simple model considering the ions with an identical absolute value of charge numbers. The simulation results show that the overall characteristic mobility, defined as the sum of the two effective ionic mobilities, provides an excellent measure of the rate at which reaction progresses and that the ratio of the effective mobilities of the anions and the cations signifies the manner by which the reaction progresses. We then generalize the model to consider ions with different charge numbers and tuned the mobility of ions based on their diffusion coefficients reported in the literature and experimental data from a thin-film experiment for the synthesis of FeS 2 to demonstrate the capability of the model to predict the phase evolution during SSM reactions. In particular, the simulation predicts nonplanar phase evolution, which is recently observed in thin-film reactions for the synthesis of FeS 2 via transmission electron microscopy. The approach can serve as a basis for models for phase transformations in other multiphase ionic mixtures, such as in all-solid-state batteries and in ionic liquids.

36 MATERIALS SCIENCE↗
NASA NTRS2023

A Multi-Pixel Split-Window Approach to Sea Surface Temperature Retrieval from Thermal Imagers with Relatively High Radiometric Noise: Preliminary Studies

In the following decade(s), a set of satellite missions carrying thermal infrared (TIR) imagers with a relatively high noise equivalent differential temperature (NEdT) are expected, e.g., the high resolution TIR imagers flying on the future Thermal infraRed Imaging Satellite for High-resolution Natural resource Assessment (TRISHNA), Land Surface Temperature Monitoring (LSTM) and NASA-JPL/ASI Surface Biology and Geology Thermal (SBG) missions or the secondary payload on board the ESA Earth Explorer 10 Harmony. The instruments on board these missions are expected to be characterized by an NEdT of ⪆0.1 K. In order to reduce the impact of radiometric noise on the retrieved sea surface temperature (SST), this study investigates the possibility of applying a multi-pixel atmospheric correction based on the hypotheses that (i) the spatial variability scales of radiatively active atmospheric variables are, on average, larger than those of the SST and (ii) the effect of atmosphere is accounted for via the split window (SW) difference. Based on 32 Sentinel 3 SLSTR case studies selected in oceanic regions where SST features are mainly driven by meso to sub-mesoscale turbulence (e.g., corresponding to major western boundary currents), this study documents that the local spatial variability of the SW difference term on the scale of ≃3 × 3 km2 is comparable with the noise associated with the SW difference. Similarly, the power spectra of the SW term are shown to have, for small scales, the behavior of white noise spectra. On this basis, we suggest to average the SW term and to use it for the atmospheric correction procedure to reduce the impact of radiometric noise. In principle, this methodology can be applied on proper scales that can be dynamically defined for each pixel. The applicability of our findings to high-resolution TIR missions is discussed and an example of an application to ECOSTRESS data is reported.

sea surface temperature↗
DOE OSTI2021

Analytical gradients for molecular-orbital-based machine learning

We report molecular-orbital-based machine learning (MOB-ML) enables the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. Here, we present the derivation, implementation, and numerical demonstration of MOB-ML analytical nuclear gradients, which are formulated in a general Lagrangian framework to enforce orthogonality, localization, and Brillouin constraints on the molecular orbitals. The MOB-ML gradient framework is general with respect to the regression technique (e.g., Gaussian process regression or neural networks) and the MOB feature design. We show that MOB-ML gradients are highly accurate compared to other ML methods on the ISO17 dataset while only being trained on energies for hundreds of molecules compared to energies and gradients for hundreds of thousands of molecules for the other ML methods. The MOB-ML gradients are also shown to yield accurate optimized structures at a computational cost for the gradient evaluation that is comparable to a density-corrected density functional theory calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Low-Energy Isomers of the Magic Number H + (H 2 O) 21 Cluster

Electronic structure calculations are used to characterize low-energy isomers of H + (H 2 O) 21 . Eleven different classes of isomers, based on the (H 2 O) 20 pentagonal dodecahedron with the excess proton localized on the surface (as a hydrated hydronium ion) and the “extra” water molecule located in the interior of the cluster, are characterized. In 10 of these classes, the internal water molecule is engaged in six 5-membered rings, but in the remaining class, which is predicted to start at only 0.6 kcal/mol above the global minimum, the internal water is engaged in a 4- membered ring, an additional 6-membered ring, and four 5- membered rings. In addition, isomers with two 4-membered rings and two 6-membered rings on the cluster surface are predicted to start at only ∼1.3 kcal/mol above the lowest-energy dodecahedralbased structure.

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

InP MMIC Chip Set for Power Sources Covering 80-170 GHz

We will present a Monolithic Millimeter-wave Integrated Circuit (MMIC) chip set which provides high output-power sources for driving diode frequency multipliers into the terahertz range. The chip set was fabricated at HRL Laboratories using a 0.1-micrometer gate-length InAlAs/InGaAs/InP high electron mobility transistor (HEMT) process, and features transistors with an f(sub max) above 600 GHz. The HRL InP HEMT process has already demonstrated amplifiers in the 60-200 GHz range. In this paper, these high frequency HEMTs form the basis for power sources up to 170 GHz. A number of state-of-the-art InP HEMT MMICs will be presented. These include voltage-controlled and fixed-tuned oscillators, power amplifiers, and an active doubler. We will first discuss an 80 GHz voltage-controlled oscillator with 5 GHz of tunability and at least 17 mW of output power, as well as a 120 GHz oscillator providing 7 mW of output power. In addition, we will present results of a power amplifier which covers the full WRIO waveguide band (75-110 GHz), and provides 40-50 mW of output power. Furthermore, we will present an active doubler at 164 GHz providing 8% bandwidth, 3 mW of output power, and an unprecedented 2 dB of conversion loss for an InP HEMT MMIC at this frequency. Finally, we will demonstrate a power amplifier to cover 140-170 GHz with 15-25 mW of output power and 8 dB gain. These components can form a power source in the 155-165 GHz range by cascading the 80 GHz oscillator, W-band power amplifier, 164 GHz active doubler and final 140-170 GHz power amplifier for a stable, compact local oscillator subsystem, which could be used for atmospheric science or astrophysics radiometers.

Ngo, Catherine↗