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All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Verifying Mars 2020 Sampling and Caching Robotic Functions with Position Budgeting Process and Tool

The Mars 2020 Perseverance Rover was launched on July 30th, 2020 with one of the most complex robotic systems ever implemented on an interplanetary mission. Much of this robotic complexity resides in the Rover Sampling and Caching Subsystem (SCS) to enable collection of Martian samples for eventual return to earth and preparation of surfaces for close-up surface science observations. Two robotic arms are used by SCS: the large Robotic Arm (RA) positions the coring drill and science instruments mounted to the Turret for surface interactions, and the smaller Sample Handling Assembly (SHA) manipulates Sample Tube Assemblies (STA) within the Adaptive Caching Assembly (ACA) to prepare them for sample collection, processing, and hermetic sealing. The robotic arms interact with the Martian surface and other SCS components in many ways and in a variety of configurations, with positioning accuracy requirements ranging from tens of millimeters for some surface interactions down to sub-millimeter accuracy for some ACA interactions.This paper describes the process and tool used to calculate the SCS robotic interaction positioning budgets and verify the as-built hardware when delivered. To ensure that these robotic systems are able to perform their tasks, each robotic interaction with another element was broken down into its composite functions. To calculate a positioning budget margin for each function, an allowable was defined and then compared to the list of error sources that contribute to misalignment. Across the subsystem, over 250 functions were identified to be assessed, with almost 500 error sources feeding into their budget calculations. In addition to using as-built values in the budgets for SCS Verification and Validation (V&V) after the hardware was complete, these budgets were populated with design data during the design phase to identify areas of concern and guide hardware design to ensure positive position budget margins.Because of the size of the SCS team that had inputs to the positioning budgets and the sheer number of items in the budgets that needed to be created, updated, and verified, having a tool that would allow for simultaneous access and robust data integrity and processing was imperative. To accomplish this, a web-based MySQL database was created that allowed users to create function position budgets, link individual errors and allowables to them, and view function position budget margin reports. Each error and allowable records data for lateral, normal, angular, and clocking errors, with the ability to add as-built data for up to four different hardware builds. Margin reports can be generated for either design values alone or replacing design data with as-built data when available. These as-built reports are used for final verification of the SCS positioning requirements. Ultimately, the SCS positioning budget process and database tool led to successful interactions during test and an SCS robotic system that is ready to perform sample acquisition and caching on the surface of Mars.

Williams, Jeffrey↗
NASA NTRS1993

Modeling fatigue crack growth in cross ply titanium matrix composites

In this study, the fatigue crack growth behavior of fiber bridging matrix cracks in cross-ply SCS-6/Ti-15-3 and SCS-6/Timetal-21S laminates containing center holes was investigated. Experimental observations revealed that matrix cracking was far more extensive and wide spread in the SCS-6/Ti-15-3 laminates compared to that in the SCS-6/Timetal-21S laminates. In addition, the fatigue life of the SCS-6/Ti-15-3 laminates was significantly longer than that of the SCS-6/Timetal-21S laminates. The matrix cracking observed in both material systems was analyzed using a fiber bridging (FB) model which was formulated using the boundary correction factors and weight functions for center hole specimen configurations. A frictional shear stress is assumed in the FB model and was used as a curve fitting parameter to model matrix crack growth data. The higher frictional shear stresses calculated in the SCS-6/Timetal-21S laminates resulted in lower stress intensity factors in the matrix and higher axial stresses in the fibers compared to those in the SCS-6/Ti-15-3 laminates at the same applied stress levels.

Bakuckas, J. G., Jr.↗
NASA NTRS1998

Hydrologic Processes Associated with the First Transition of the Asian Summer Monsoon: A TRMM Pilot Study

We present results of a pilot study of the evolution of large scale hydrologic processes associated with the first transition of the Asian summer monsoon in conjunction with the launching of the South China Sea Monsoon Experiment (SCSMEX) in May, 1998. Using a combination of satellite-estimated rainfall, moisture, surface wind and sea surface temperature, we present some interesting and hitherto unknown features in large scale atmospheric and oceanic hydrologic processes associated with the fluctuation of the SCS monsoon. Results show that, climatologically, the SCS monsoon occurs during mid-May when major convection zone shifts from the eastern Indian Ocean/southern Indochina to the SCS. Simultaneously with the SCS monsoon onset is the development of a moist tongue and frontal rainband emanating from northern SCS, across southern China and the East China Sea to southern Japan as well as the enhancement of equatorial convection in the western Pacific ITCZ. Analysis of the satellite-derived moisture and rainfall show that the onset of the SCS monsoon during 1997 was preceded by the development of eastward propagating supercloud clusters over the Indian Ocean. The satellite data also reveal a strong onset vortex over the SCS and large scale cooling and warming patterns over the Indian Ocean and western Pacific. These features signal a major shift of the large-scale hydrologic cycle in the ocean-atmosphere system, which underpins the SCS monsoon onset. The paper concludes with a brief discussion of the observational platform of SCSMEX and a call for the utility of satellite data, field observations and models for comprehensive studies of the Asian monsoon.

Lau, William K. M.↗
NASA NTRS2022

Robotics Verification and Validation Strategies for Perseverance Rover Sampling and Caching

The Mars 2020 Sampling and Caching Subsystem(SCS) is the most complex robotic system ever fielded on a MarsRover. It includes a 5 degree-of-freedom Robotic Arm, coringdrill, gas Dust Removal Tool, interfaces for two turret-mountedinstruments, and an Adaptive Caching Assembly (ACA). TheACA is itself a complex robotic system, containing hardware tosupport docking and bit exchange, a 3 degree-of-freedomSample Handling Assembly for manipulating sample tubes,storage for several drill bits and sample tubes, and mechanismsto support observing and sealing samples collected by the drill.To successfully verify and validate the SCS hardware andsoftware and its integration with the Mars 2020 flight systemseveral key strategies were employed.The SCS Verification and Validation (V&V) program utilizedmultiple test venues with tiered levels of fidelity. These includedsimulation and visualization software environments, low fidelitydevelopment testbeds, testbeds with high fidelity SCS hardwareand commercial off-the shelf avionics, integrated systemtestbeds with flight-like avionics, and environmental testbedscapable of simulating Martian surface temperature andpressure. Multiple units of each SCS hardware componentmoved fluidly between test venues to accomplish myriadstandalone and coordinated test objectives. Test preparationand executions were performed by a diverse team of engineerswith training and technical ownership tailored for individualexperience and role. Despite significant differences between testvenues, the SCS V&V team established efficient and consistentprocesses and tools for procedure development, test execution,and data review that enabled personnel, as well as technicalproducts such as sequences and parameter configurations, toflow between venues effectively. A series of benchmark testsprovided evidence of performance consistency as elements weretransferred between venues and as system capability evolved.This paper provides an overview of the SCS V&V program andexplores several overarching strategies that enabled successfuloperation in the face of unprecedented complexity. Keyoutcomes of the SCS validation effort are summarized, alongwith lessons learned and beneficial integrations of validationtool and process innovations into Mars surface operations.

Brooks, Sawyer↗
DOE OSTI2024

Dielectric and magnetic properties of microwave-absorbing FeAl x O y catalysts fabricated via solution combustion synthesis

Iron-based alumina (FeAl x O y ) nanocomposites are microwave-absorbers and catalysts, which makes them promising for emerging microwave-assisted thermocatalytic technologies. Solution combustion synthesis (SCS) has been used to synthesize FeAl x O y powders, and prior work has demonstrated that adjusting SCS parameters significantly changes phase composition and specific surface area of the products. However, it is unclear how synthesis parameters affect their microwave-absorbing properties, which are essential for optimizing microwave-assisted technologies. To address this challenge, in the present work, twelve different FeAl x O y products were synthesized at different combinations of the SCS parameters such as two fuels (citric acid and glycine), two heating modes (hotplate and muffle furnace), and three Fe:Al molar ratios (2:1, 1:1, 1:2). Dielectric and magnetic properties of the products were characterized using a network analyzer and a vibrating sample magnetometer. Based on the measured permittivity and permeability, penetration depth and reflection loss were calculated as a function of frequency and bed thickness. The products were heated by microwaves at 2.45 GHz and then examined with X-ray diffraction (XRD) analysis. For all products, the magnetic saturation was lower than for bulk iron oxides because of the small crystallite size and aluminum substitution. The use of glycine induced high dielectric losses and enabled fast microwave-heating rates compared to citric acid. Higher Fe:Al ratio also led to higher dielectric and magnetic losses. With glycine fuel, SCS in a furnace induced larger penetration depth and lower microwave absorption than SCS on a hotplate. The minimization of reflected power was more sensitive to the thickness of the product bed than to the frequency of the electromagnetic field. Post-heating XRD analysis revealed different phase transformations in the FeAl x O y powders depending on the SCS parameters. As a result, an FeAl x O y material, synthesized via incipient wetness impregnation, lacked magnetic losses and did not heat well as compared to the SCS products.

Combustion synthesis↗
NASA NTRS1995

The mesoscale forcing of a midlatitude upper-tropospheric jet streak by a simulated convective system. 1: Mass circulation and ageostrophic processes

The mutual forcing of a midlatitude upper-tropospheric jet streak by organized mesoscale adiabatic and diabatic processes within a simulated convective system (SCS) is investigated. Using isentropic diagnostics, results from a three-dimensional numerical simulation of an SCS are examined to study the isallobaric flow field, modes of dominant ageostrophic motion, and stability changes in relation to the mutual interdependence of adiabatic processes and latent heat release. Isentropic analysis affords an explicit isolation of a component of isallobaric flow associated with diabatic processes within the SCS. Prior to convective development within the simulations, atmospheric destabilization occurs through adiabatic ageostrophic mass adjustment and low-level convergence in association with the preexisting synoptic-scale upper-tropospheric jet streak. The SCS develops in a baroclinic zone and quickly initiates a vigorous mass circulation. By the mature stage, a pronounced vertical couplet of low-level convergence and upper-level mass divergence is established, linked by intense midtropospoheric diabatic heating. Significant divergence persists aloft for several hours subsequent to SCS decay. The dominant role of ageostrophic motion within which the low-level mass convergence develops is the adiabatic isallobaric component, while the mass divergence aloft develops principally through the diabatic isallobaric component. Both compnents are intrinsically linked to the convectively forced vertical mass transport. The inertial diabatic ageostrophic component is largest near the level of maximum heating and is responsible for the development of inertial instability to the north of SCS, resulting in this quadrant being preferred for outflow. The inertial advective component, the dominant term that produces the new downstream wind maximum, rapidly develops north of the SCS and through mutual adjustment creates the baroclinic support for the new jet streak.

Wolf, Bart J.↗
NASA NTRS1999

Multi-Scale Interactions Associated with the Monsoon Onset Over South China Sea and Adjacent Regions during SCSMEX-98

Using data collected during The South China Sea Monsoon Experiment (SCSMEX) (1998) as well as from the TRMM Microwave-Imager (TMI) and precipitation radar (PR), we have studied the multi-scale interactions (meso-synoptic-intraseasonal) associated with monsoon onset over South China Sea (SCS) and its subsequent evolution. Results show that the monsoon onset (defined by development of steady wind direction and heavy precipitation) over the northern SCS occurred around May 15 -17. Prevailing southerlies and southwesterlies developed over the central SCS after May 20. Shortly after, monsoon convection developed over the whole SCS region around May 23-27. The entire onset process appeared to be delayed by about a week to 10 days compared with climatology. During late spring of 1998, mid-latitude frontal systems were particularly active. These systems strongly impacted the northern SCS convection and may have been instrumental in triggering the onset of the SCS monsoon. The Tropical Oceans and Global Atmosphere (TOGA) and Bureau of Meteorology Research Centre (BMRC) radar showed a wide variety of convective systems over the Intensive Flux Array, from frontal bands to shear-banded structure, deep convection, pop-corn type shallow convection, slow moving "fine lines" to water spout. Analysis of SSM/I wind and moisture data suggested that the delayed convective activity over the SCS may be linked to the weakened northward propagation of monsoon rain band, hence contributing to a persistence of the rainband south of the Yangtze River and the disastrous flood that occurred over this region during mid to late June, 1998.

Lau, William K. M.↗
DOE OSTI2025

Microwave-assisted pyrolysis of liquid hydrocarbons using iron-based alumina catalysts obtained by solution combustion synthesis: The effect of synthesis parameters

The microwave-absorbing and catalytic properties of iron-based alumina (FeAl x O y ) materials have enabled their use as catalysts for the microwave-assisted generation of hydrogen and carbon via pyrolysis of hydrocarbons. Solution combustion synthesis (SCS) is a promising method to fabricate these materials, but the pyrolysis performance still needs to be improved. The present work investigated how altering the SCS parameters affects the pyrolysis of diesel fuel, gasoline, and crude oil. Two fuels (citric acid and glycine), four Fe:Al molar ratios, and two heating modes (hotplate and furnace) were tested. Fe/γ-Al 2 O 3 and Fe/β-SiC catalysts were prepared via incipient wetness impregnation for comparison. Among the three fossil fuels tested, diesel fuel yielded the highest amounts of H 2 and least amounts of CO x . The choice of fuel for the SCS process and the Fe/Al ratio strongly affected pyrolysis performance as they influence properties important for both catalysis and microwave absorption. The use of glycine resulted in catalysts that exhibited high H 2 yield and low CO 2 generation, which is explained by the revealed structural differences. The increase in the Fe:Al molar ratio accelerated microwave heating by adding more magnetic loss but also increased the amount of CO x . When the optimal SCS parameters were used, FeAl x O y catalysts outperformed Fe/γ-Al 2 O 3 and Fe/β-SiC. The high H 2 generation efficiency of the SCS catalysts is explained by their enhanced microwave-absorption properties. Scanning electron microscopy and energy dispersive X-ray spectroscopy revealed the formation of large-diameter CNTs via the tip-growth mechanism. The regeneration of SCS catalysts was demonstrated via the Boudouard reaction.

Carbon nanotubes↗
DOE OSTI2021

Synaptonemal complex formation produces a particular arrangement of the lateral element-associated DNA

Highlights: • The NAMA-Ur method can be used to analyze the DNA associated to the synaptonemal complex. • The DNA associated to the synaptonemal complex display bubble-like organization. • Formation of the synaptonemal complex is enough to produce the bubble-like organization of the DNA. • Synaptonemal complex without lateral elements produce similar organization of its associated DNA. During meiosis, homologous chromosomes exchange genetic material. This exchange or meiotic recombination is mediated by a proteinaceous scaffold known as the Synaptonemal complex (SC). Any defects in its formation produce failures in meiotic recombination, chromosome segregation and meiosis completion. It has been proposed that DNA repair events that will be resolved by crossover between homologous chromosomes are predetermined by the SC. Hence, structural analysis of the organization of the DNA in the SC could shed light on the process of crossover interference. In this work, we employed an ultrastructural DNA staining technique on mouse testis and followed nuclei of pachytene cells. We observed structures organized similarly to the SCs stained with conventional techniques. These structures, presumably the DNA in the SCs, are delineating the edges of both lateral elements and no staining was observed between them. DNA in the LEs resembles two parallel tracks. However, a bubble-like staining pattern in certain regions of the SC was observed. Furthermore, this staining pattern is found in SCs formed between non-homologous chromosomes, in SCs formed between sister chromatids and in SCs without lateral elements, suggesting that this particular organization of the DNA is determined by the synapsis of the chromosomes despite their lack of homology or the presence of partially formed SCs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Southern Company Services: Project 2: Tall Tower Wind Technical Potential for the Southeast (Modifications 4, 5), Project 4: Offshore Wind Potential for Southern Company Services (Modifications 7, 8)

Project 2: The National Laboratory of the Rockies (NLR) and Southern Company Services (SCS) seek to establish an agreement to assess the technical potential for wind energy in the Southeastern U.S. SCS has requested that NLR conduct a detailed assessment of system performance, available capacity, transmission distance, and levelized cost of electricity (LCOE) at turbine hub heights of 100m to 160m within the SCS service territory. NLR will also provide an assessment of utility photovoltaic (PV) technical potential within the SCS service territory. NLR has unique modeling capabilities to assist SCS with high spatial and temporal resolution assessment of wind and PV technical potential, considering geospatial constraints. Project 4: NLR and SCS seek to develop a spatially explicit techno-economic assessment for offshore wind energy in the Southeastern U.S. The analysis aims to characterize the regional sensitivities of offshore wind plant costs and performance, underwater cabling, potential siting constraints, and landfall spur transmission costs.

17 WIND ENERGY↗
DOE OSTI2024

COVID-19–Related School Closures, United States, July 27, 2020–June 30, 2022

As part of a multiyear project that monitored illness-related school closures, we conducted systematic daily online searches during July 27, 2020–June 30, 2022, to identify public announcements of COVID-19–related school closures (COVID-SCs) in the United States lasting ≥1 day. We explored the temporospatial patterns of COVID-SCs and analyzed associations between COVID-SCs and national COVID-19 surveillance data. COVID-SCs reflected national surveillance data: correlation was highest between COVID-SCs and both new PCR test positivity (correlation coefficient [r] = 0.73, 95% CI 0.56–0.84) and new cases (r = 0.72, 95% CI 0.54–0.83) during 2020–21 and with hospitalization rates among all ages (r = 0.81, 95% CI 0.67–0.89) during 2021–22. The numbers of reactive COVID-SCs during 2020–21 and 2021–22 greatly exceeded previously observed numbers of illness-related reactive school closures in the United States, notably being nearly 5-fold greater than reactive closures observed during the 2009 influenza (H1N1) pandemic.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2000

Evolution of South China Sea Summer Monsoon During SCSMEX-98: An Application of TRMM Data for Regional Hydro-Climate Studies

Evolution of South China Sea (SCS) summer monsoon in May-June, 1998 is investigated by using NASA/Tropical Rainfall Measuring Mission (TRMM) Microwave Imager (TMI) and Precipitation Radar (PR) data and the SCS Monsoon Experiment (SCSMEX) data. The five-day mean moisture budget over the SCS region, and TMI surface rain rate, winds and divergence are calculated for the periods of pre-monsoon, onset, mature, and break. Results show that the SCS monsoon onset is triggered by the southward-propagating mid-latitude frontal system and the eastward-propagating intraseasonal oscillations. The disastrous flooding over the Yangtze River Basin in 1998 is caused mainly by the massive moisture transport by the lower-tropospheric prevailed westerly winds associated with the depression over the Bay of Bengal. The TRMM PR data are used to calculate the vertical distribution of fractional cover of Corrected Z-factor. Before the onset, the fractional cover 1-2% of 20-30 dBz appears around 2 km, indicating marine status clouds, During the monsoon onset and mature, the factional cover 34% of 25-35 dBz occurs below 6 km, indicating strong convection. The factional cover 5% of 20 dBz is around 8 km, which is indicative of large stratiform ice clouds. Yangtze River (YR) floods occurred as a part of the evolution of the East Asian summer monsoon. The rain rate over the YR shows out of phase with rainfall over the SCS. The vertical structures and statistical properties of clouds over the YR are compared with those over the SCS.

Lau, K.-M.↗
NASA NTRS2022

Electrical Ground Support Equipment for the Sampling Caching System of the Mars 2020 Rover

In this work we describe in detail the architecture, design, testing and operation of the Electrical Ground Support Equipment (EGSE) “Blue Box” used to test and validate the Sampling Caching System (SCS) of the Mars 2020 Perseverance rover. The Blue Box architecture is centered around COTS motor controllers and COTS input-output modules communicating over an EtherCAT bus. A custom, low-level safety subsystem ensures no harm can be done to the flight articles. The modular architecture of the EGSE reduces cost and complexity while expediting assembly time. The Blue Box drives the 19 actuators of the SCS which span the main robotic arm, the corer system, the internal sample handling arm, the sample tube sealing system and the gas dust removal tool; mimicking the Rover Motor Control Assembly (RMCA). Due to the limited availability of RMCA’s, the EGSE enabled and performed the bulk of testing activities for SCS. The majority of the SCS actuators are composed of a 3-phase DC brushless motors, hall sensors for commutation, dual resolvers for output angular measurement, brakes, heaters and platinum thermistors. Additionally, the EGSE read 12 strain gauges forming part of a force torque sensor, and switches used for external positioning references. Over the 3-year span of the V&V campaign for the SCS, over 32 EGSE systems were built, tested and deployed to test venues at JPL and externally. The EGSE tested several families of the SCS subsystem, ranging from engineering units, life test units and two flight units. Test venues that this EGSE supported included lab benches, ultra-clean cleanrooms, ATLO facilities, and thermal vacuum chambers. Together with the test software systems, SSDEV and SSDEV-ECAT, the Blue Box EGSE enabled the team to efficiently test flight hardware and flight software together. We go over the safety features and fault management techniques employed to protect flight hardware. The effects of the long, 50-feet, EGSE harnesses on motor performance, EMI, electrical noise, and motor control performance are explained. Mitigations to these unwanted effects, including shielding strategy and inductance compensation, are summarized. We go over an excerpt of notable anomalies that this EGSE suffered through its operation, along with investigations and resolutions. Lessons learned, areas of improvement as part of future work, and recommendations for future implementations for similar EGSE’s, are shared.

Levine, Dan↗
DOE OSTI2023

Toward a tunable fabrication of multifunctional iron-aluminum spinels via solution combustion synthesis: The effects of fuel, heating mode, and Fe:Al precursor ratio

The solid solutions of iron and aluminum spinels (hercynite, maghemite, magnetite, and γ-alumina) are promising materials for emerging technologies such as solar thermochemical fuel production and clean dehydrogenation of fossil fuels. Solution combustion synthesis (SCS) is an attractive technique for the fabrication of these materials as it has been used for synthesis of many nanoscale oxides. However, the design space of SCS is large with many synthesis parameters affecting the properties of the combustion products. To optimize the SCS of these materials, it is important to determine which parameters yield the best properties. In the present work, FeAlO x nanocomposites were obtained by SCS using iron nitrate and aluminum nitrate as precursors and oxidizers. Two fuels (citric acid and glycine), three Fe:Al molar ratios (1:2, 1:1, and 2:1) in the precursors, and three heating modes (hotplate, muffle furnace, and microwave oven) were compared. The products were characterized by X-ray diffraction analysis, scanning electron microscopy, Brunauer-Emmett-Teller surface area analysis, and laser diffraction particle size analysis. The fuel used had the largest impact on the combustion behavior and hence the material properties. The high combustion temperature of glycine allowed for the formation of an FeAl 2 O 4 /Fe 3 O 4 solid solution, while the lower-temperature combustion of citric acid yielded Al-substituted γ-Fe 2 O 3 with high amorphous content. With citric acid, the specific surface area as high as 200 m 2 /g was achieved. The effect of Fe:Al precursor ratio was clearly seen in variations of the lattice parameter, which demonstrated the ability to tune the phase composition. The heating mode had minor effects on material properties, but some differences were observed. As a result, all products obtained by SCS in a microwave oven had low specific surface areas compared to those obtained with a hotplate and a muffle furnace.

Alumina↗
DOE OSTI2020

Thermodynamics and kinetics of solution combustion synthesis: Ni(NO 3 ) 2 + fuels systems

Solution combustion synthesis (SCS) utilizes exothermic self-propagating reactions to prepare nanoscale materials that can be used widely in energy, electronics, and biomedical technologies and other applications. SCS is a specific variety of a more general combustion synthesis (CS) method. Investigations of the thermodynamics, kinetics, and the mechanisms of SCS reactions, are not as well studied as the other CS processes. This work reports on a systematic study of the thermodynamics and kinetics of SCS reactions involving Ni(NO 3 ) 2 , an oxidizer, and either glycine (C 2 H 5 NO 2 ) or hexamethylenetetramine (HMT, C 6 H 12 N 4 ) as fuels. A thermodynamic modeling approach, based on the Gibbs free energy minimization principle, is applied to the simultaneous calculations of the adiabatic temperatures and compositions of the equilibrium products. Our calculations reveal the influence of fuel-to-oxidizer ratio, amount of water, and the oxygen in air on the combustion temperature under adiabatic conditions and the composition of the resulting products. We have, in turn, measured the combustion temperature and phase composition of products and compared them with the calculations. Variations of drying times for the solutions yield precursor gels with varying water contents. This approach enables the manipulation of combustion parameters and confirms the use of calculated activation energies for reactions using the Merzhanov-Khaikin method. Here, the results show that SCS reactions in fuel-lean solutions producing NiO have higher activation energy in contrast to reactions with fuel-rich solutions that form Ni. Reduction of activation energies due to the increase in the fuel-to-oxidizer ratio could be related to the observed change of the rate-limiting stages of the endothermic decomposition of the individual reactants to the exothermic decomposition of coordinate compounds formed between the reactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Optimizing the combustion synthesis of FeAlxOy catalysts for microwave-assisted thermocatalytic dehydrogenation of fossil fuels

The growing demand for hydrogen requires the development of clean and energy-efficient technologies for its synthesis. Microwave-assisted thermocatalytic dehydrogenation of fossil fuels has demonstrated the potential to produce H2 with high yield and selectivity, and simultaneously generate valuable nanostructured carbon byproducts. In prior work, iron-based alumina (FeAlxOy) catalysts for this process were made via solution combustion synthesis (SCS). However, the effect of SCS parameters on the dehydrogenation performance is not well understood. The present study investigates this by varying the SCS fuel, Fe:Al molar ratio, and heating mode. The results show subtle changes of these parameters can result in significant differences in the phase composition, specific surface area, and microwave absorbing properties of FeAlxOy, which all affect microwave-assisted dehydrogenation. Notably, H2 selectivity can be increased from 30% to 74%. Statistical testing determined that the SCS fuel used was the most significant SCS parameter affecting dehydrogenation performance.

Chanoi, Zachary A.↗
NASA NTRS1995

The mesoscale forcing of a midlatitude upper-tropospheric jet streak by a simulated convective system. 2: Kinetic energy and resolution analysis

A kinetic energy (KE) analysis of the forcing of a mesoscale upper-tropospheric jet streak by organized diabatic processes within the simulated convective system (SCS) that was discussed in Part 1 is presented in this study. The relative contributions of the ageostrophic components of motion to the generation of KE of the convectively generated jet streak are compared, along with the KE generation by the rotational (nondivergent) and irrotational (divergent) mass transport. The sensitivity of the numerical simulations of SCS development to resolution is also briefly examined. Analysis within isentropic coordinates provides for an explicit determination of the influence of the diabatic processes on the generation of KE. The upper-level production of specific KE is due predominatly to the inertial advective ageostrophic component (IAD), and as such represents the primary process through which the KE of the convectively generated jet streak is realized. A secondary contribution by the inertial diabatic (IDI) term is observed. Partitioning the KE generation into its rotational and irrotational components reveals that the latter, which is directly linked to the diabatic heating within the SCS through isentropic continuity requirements, is the ultimate source of KE generation as the global area integral of generation by the rotational component vanishes. Comparison with an identical dry simulation reveals that the net generation of KE must be attributed to latent heating. Both the IAD and IDI ageostrophic components play important roles in this regard. Examination of results from simulations conducted at several resolutions supports the previous findings in that the effects of diabatic processes and ageostrophic motion on KE generation remain consistent. Resolution does impact the location and timing of SCS development, a result that has important implications in forecasting the onset of convection that develops from evolution of the large-scale flow and moisture transport. Marked differences are observed in the momentum field aloft subsequent to the life cycle of the SCS in the 1 deg, 30-level base case (MP130) simulation discussed in Part 1 versus its 2 deg counterparts in that the MP130 simulation with higher spatial resolution contains from 14% to 30% more total KE.

Wolf, Bart J.↗