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DOE OSTI2023

Volcanic Imprints in Last-Millennium Land Summer Temperatures in the Circum-North Atlantic Area

Summer cooling is one of the most direct consequences of explosive volcanic eruptions that can affect ecosystems and human societies. Recent studies revealed a multiyear cooling impact on hemispheric and global summer temperatures after tropical eruptions, yet the volcanic responses appear to vary on regional scales. Here, in this work, we revisit volcano-induced summer cooling in eastern Canada and northern and central Europe by applying superposed epoch analysis on CMIP6-PMIP4 simulations and millennial temperature reconstructions based on tree-ring density. We then examine potential causes modulating region-specific volcanic impact. While confirming that, on average, tropical eruptions over the last millennium have induced a longer cooling (>4 yr) than eruptions from extratropical Northern Hemisphere in all three North Atlantic regions, we show that the peak magnitude of cooling is stronger in eastern Canada. We also find that the detected volcanic temperature anomalies can be strongly affected by the selection and number of volcanic events and nonvolcanic signals embedded in the climate time series. This study highlights the risks of using highly noisy proxy records to investigate volcanic impacts, especially in regions with strong unforced climate variability. The CMIP6-PMIP4 simulations generally agree with the three reconstructions on the average response to tropical eruptions, but their performance is poorer regarding the production of significant cooling after extratropical eruptions. Our results further suggest that the particular sensitivity to tropical eruptions in eastern Canada is likely related to increased sea ice surrounding Quebec–Labrador associated with the positive Arctic Oscillation and North Atlantic Oscillation formed during the first posteruption winter.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1999

Heat Transfer on a Film-Cooled Rotating Blade

A multi-block, three-dimensional Navier-Stokes code has been used to compute heat transfer coefficient on the blade, hub and shroud for a rotating high-pressure turbine blade with 172 film-cooling holes in eight rows. Film cooling effectiveness is also computed on the adiabatic blade. Wilcox's k-omega model is used for modeling the turbulence. Of the eight rows of holes, three are staggered on the shower-head with compound-angled holes. With so many holes on the blade it was somewhat of a challenge to get a good quality grid on and around the blade and in the tip clearance region. The final multi-block grid consists of 4784 elementary blocks which were merged into 276 super blocks. The viscous grid has over 2.2 million cells. Each hole exit, in its true oval shape, has 80 cells within it so that coolant velocity, temperature, k and omega distributions can be specified at these hole exits. It is found that for the given parameters, heat transfer coefficient on the cooled, isothermal blade is highest in the leading edge region and in the tip region. Also, the effectiveness over the cooled, adiabatic blade is the lowest in these regions. Results for an uncooled blade are also shown, providing a direct comparison with those for the cooled blade. Also, the heat transfer coefficient is much higher on the shroud as compared to that on the hub for both the cooled and the uncooled cases.

Garg, Vijay K.↗

DOE OSTI2020

The Relationship Between Dose Rate and Decay Heat for Spent Nuclear Fuel Casks

Decay heat and dose rate are two important limits used for determining the allowable contents of spent fuel (SNF) in dry storage systems and transportation packages. While the decay heat limit is used to maintain fuel cladding integrity and ensure retrievability, dose rates are used to demonstrate compliance with regulatory requirements on radiation protection. Because both dose rate and decay heat result from decay of radioisotopes in SNF, this study is an attempt to examine the relationship between dose rate and decay heat for a given cask design. Dose rates were evaluated for 198 cask configurations, that include various SNF system designs (e.g., storage, transfer, transport), SNF characteristics (e.g., fuel types, burnup, cooling time), and loading maps (e.g., uniform loading, zone loading), while a constant decay heat was maintained. The decay heat was calculated using US Nuclear Regulatory Commission (NRC) Regulatory Guide (RG) 3.54, Revision 2, and verified using ORIGEN sequence within SCALE code system. The ORIGEN outputs were used as source terms in the dose analysis using 198 different configurations. A computer script was developed to calculate the cooling time necessary to achieve a given decay heat for a given enrichment, assembly average burnup, assembly mass, and in-core history using a rootfinder algorithm. Initially the computer script was developed to provide cooling time and burnup calculations directly to the analysis of dose rates and decay heats, so a comparison between Used Nuclear Fuel-Storage Transportation and Disposal Analysis Resource Data System (UNF-ST&DARDS) results and RG3.54 data was made; results are included in the appendix to this document. However, an iterative approach was used to compute cooling time, and its accuracy did not depend on the results of the RG3.54r2 algorithm, although the algorithm was still used. The results of the evaluation presented herein clearly demonstrate that a given decay heat does not correspond to a unique dose rate for a variety of cask and package designs. There is no clear pattern to develop a correlation between decay heat and the source terms. Depending on burnup, enrichment, cask type, and loading pattern, dose rates varied for the exact same decay heat—in some cases by 400% for a given cask. For cases in which decay heat was held constant through selection of the appropriate cooling time, dose rates would decrease with increasing burnup, and in other cases, dose rates would increase. The large variation in dose rates for a constant decay heat indicates that casks loaded based on decay heat—that is allowing any burnup, cooling time, and enrichment combinations that yield the qualified decay heat limit(s) —cannot ensure that an Independent Spent Fuel Storage Installation or a spent fuel transportation package will meet the regulatory limits set forth by the respective regulations, i.e., 10 CFR 72 or 10 CFR 71.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Techno-economic feasibility of geothermal energy production using inactive oil and gas wells for district heating and cooling systems in Tuttle, Oklahoma

Oil and gas wells have been drilled in the United States and often encounter hot co-produced water possibly suitable for geothermal direct-use applications. Here this study evaluated geothermal resources, heating and cooling demand, and techno-economic potential of four oil and gas wells repurposed for geothermal energy production to serve two public schools and 250 nearby houses in Tuttle, Oklahoma, USA. Subsurface geology in the study area primarily consists of Permian to Mississippian sandstone and limestone formations approximately from 2 km to 3.5 km depth. With a geothermal gradient of 25.3 °C/km, the temperature of geothermal energy production was estimated as 68.2 °C at 2.1 km. The potential of calcite scaling within boreholes and pipes was minimal. Using the characterized reservoir properties, techno-economic analyses were conducted for evaluating levelized costs of geothermal energy production for direct-use heating and cooling and district heating systems with five different production scenarios. Heating and cooling demand in two schools and 250 houses and additional 0.3 MW and 0.6 MW base heating loads for potential geothermal direct-use applications in the study area were also incorporated in the modeling. Results indicated that the levelized cost of heating of geothermal district heating systems utilizing existing wells were significantly lower than those of conventional geothermal energy systems that include well drillings. The geothermal energy production with doublet and quartet configurations was generally sufficient to supply total annual heating demand in the district, while a peaking boiler was used to supply peak loads. Doublet configurations showed higher production temperature with a lower thermal drawdown than the quartet configurations. The doublet system at 2.1 km production depth with 9.3 kg/s flow rate represented the optimal levelized cost of $71/MWh and 91.2% utilization factor. These results imply that the Tuttle geothermal district heating system is techno-economically feasible and comparable to geothermal district heating systems in the United States and the regional natural gas rate for residentials by recycling inactive oil and gas wells with no drillings.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Cooling methods for medium voltage drive systems

In one aspect, a medium voltage power converter includes a cabinet having: a power cube bay to house a plurality of power cubes, each of the plurality of power cubes adapted within a corresponding enclosure and comprising a low frequency front end stage, a DC link and a high frequency back end stage, the plurality of power cubes to couple to a high speed machine; and a plurality of first barriers adapted to isolate and direct a first flow of cooling air through one of the plurality of power cubes; and a transformer bay having at least one transformer to couple between a utility connection and the plurality of power cubes, the transformer bay including a plurality of cooling fans to cool the at least one transformer.

Ledezma, Enrique↗

NASA NTRS1990

Surface-cooling effects on compressible boundary-layer instability

The influence of surface cooling on compressible boundary layer instability is discussed theoretically for both viscous and inviscid modes, at high Reynolds numbers. The cooling enhances the surface heat transfer and shear stress, creating a high heat transfer sublayer. This has the effect of distorting and accentuating the viscous Tollmien-Schlichting modes to such an extent that their spatial growth rates become comparable with, and can even exceed, the growth rates of inviscid modes, including those found previously. This is for moderate cooling, and it applies at any Mach number. In addition, the moderate cooling destabilizes otherwise stable viscous or inviscid modes, in particular triggering outward-traveling waves at the edge of the boundary layer in the supersonic regime. Severe cooling is also discussed as it brings compressible dynamics directly into play within the viscous sublayer. All the new cooled modes found involve the heat transfer sublayer quite actively, and they are often multi-structured in form and may be distinct from those observed in previous computational and experimental investigations. The corresponding nonlinear processes are also pointed out with regard to transition in the cooled compressible boundary layer. Finally, comparisons with Lysenko and Maslov's (1984) experiments on surface cooling are presented.

Seddougui, Sharon O.↗

NASA NTRS1991

Surface-cooling effects on compressible boundary-layer instability, and on upstream influence

The influence of surface cooling on compressible boundary-layer instability is discussed theoretically for both viscous and inviscid modes, at high Reynolds numbers, with related questions on upstream influence being considered in an Appendix. The cooling enhances the surface heat transfer and velocity gradient, crating a high-heat-transfer sublayer. This has the effect of distorting and accentuating the viscous Tollmien-Schlichting modes to such an extent that their spatial growth rates becomes comparable with, and can even exceed, the growth rates of inviscid modes, including those found previously. This is for moderate cooling, and it applies at any Mach number. In addition, the moderate cooling destabilizes otherwise stable viscous or inviscid modes, in particular triggering outward-traveling waves at the edge of the boundary layer in the supersonic regime. Severe cooling is also discussed as it brings compressible dynamics directly into play within the viscous sublayer. All the new cooled modes found involve the heat-transfer sublayer quite actively, and they are often multistructured in form and may be distinct from those observed in previous computational and experimental investigations. The corresponding nonlinear processes are also pointed out with regard to transition in the cooled compressible boundary layer. Finally, comparisons with Lysenko and Maslov's (1984) experiments on surface cooling are presented.

Seddougui, S. O.↗

DOE OSTI2021

Unraveling compacted graphite evolution during solidification of cast iron using in-situ synchrotron X-ray tomography

In spite of many years of research, the physical phenomena leading to the evolution of compacted graphite (CG) during solidification is still not fully understood. In particular, it is unknown how highly branched CG aggregates form and evolve in the semi-solid, and how local microstructural variations at micrometer length scale affect this growth process. We present here the first time-resolved synchrotron tomography combined with a bespoke high-temperature environmental cell that allows direct observation of the evolution of CG and relates this dynamic process to the local surrounding microstructures in a cast iron sample during repeated melting and solidification. Distinct processes are identified for the formation of CG involving the nucleation, growth, development of branches and interconnection of graphite particles, ultimately evolving into highly branched graphite aggregates with large sizes and low sphericities. CG is found to nucleate with a spheroidal or a plate-like shape, developing branches induced by high carbon concentration, e.g. thin melt channels. Additionally, CG grows much faster than spheroidal graphite during subsequent cooling in solid state. The direct visualization of the dynamic solidification process provides unprecedented new insights into formation mechanisms of CG and correlating factors such as local microstructural variations, and guides the development of CG iron solidification models.

36 MATERIALS SCIENCE↗

NASA NTRS2008

Miniature High-Force, Long-Stroke SMA Linear Actuators

Improved long-stroke shape-memory-alloy (SMA) linear actuators are being developed to exert significantly higher forces and operate at higher activation temperatures than do prior SMA actuators. In these actuators, long linear strokes are achieved through the principle of displacement multiplication, according to which there are multiple stages, each intermediate stage being connected by straight SMA wire segments to the next stage so that relative motions of stages are additive toward the final stage, which is the output stage. Prior SMA actuators typically include polymer housings or shells, steel or aluminum stages, and polymer pads between successive stages of displacement-multiplication assemblies. Typical output forces of prior SMA actuators range from 10 to 20 N, and typical strokes range from 0.5 to 1.5 cm. An important disadvantage of prior SMA wire actuators is relatively low cycle speed, which is related to actuation temperature as follows: The SMA wires in prior SMA actuators are typically made of a durable nickel/titanium alloy that has a shape-memory activation temperature of 80 C. An SMA wire can be heated quickly from below to above its activation temperature to obtain a stroke in one direction, but must then be allowed to cool to somewhat below its activation temperature (typically, less than or equal to 60 C in the case of an activation temperature of 80 C) to obtain a stroke in the opposite direction (return stroke). At typical ambient temperatures, cooling times are of the order of several seconds. Cooling times thus limit cycle speeds. Wires made of SMA alloys having significantly higher activation temperatures [denoted ultra-high-temperature (UHT) SMA alloys] cool to the required lower return-stroke temperatures more rapidly, making it possible to increase cycle speeds. The present development is motivated by a need, in some applications (especially aeronautical and space-flight applications) for SMA actuators that exert higher forces, operate at greater cycle speeds, and have stronger housings that can withstand greater externally applied forces and impacts. The main novel features of the improved SMA actuators are the following: 1) The ends of the wires are anchored in compact crimps made from short steel tubes. Each wire end is inserted in a tube, the tube is flattened between planar jaws to make the tube grip the wire, the tube is compressed to a slight U-cross-section deformation to strengthen the grip, then the crimp is welded onto one of the actuator stages. The pull strength of a typical crimp is about 125 N -- comparable to the strength of the SMA wire and greater than the typical pull strengths of wire-end anchors in prior SMA actuators. Greater pull strength is one of the keys to achievement of higher actuation force; 2) For greater strength and resistance to impacts, housings are milled from aluminum instead of being made from polymers. Each housing is made from two pieces in a clamshell configuration. The pieces are anodized to reduce sliding friction; 3) Stages are made stronger (to bear greater compression loads without excessive flexing) by making them from steel sheets thicker than those used in prior SMA actuators. The stages contain recessed pockets to accommodate the crimps. Recessing the pockets helps to keep overall dimensions as small as possible; and, 4) UHT SMA wires are used to satisfy the higher-speed/higher-temperature requirement.

Cummin, Mark A.↗

DOE OSTI2020

Impact to Cooling Airflow from Truck Platooning

We investigate tradeoffs between the airflow strategies related to engine cooling and the aerodynamic-enabled fuel savings created by platooning. By analyzing air temperatures, engine temperatures and cooling air flow at different platoon distances, we show the thermal impact to the engine from truck platooning. Previously, we collected wind and thermal data for numerous heavy-duty truck platoon configurations (gaps ranging from 4 to 87 meters) and reported the significant fuel savings enabled by these configurations. The fuel consumption for all trucks in the platoon were measured using the SAE J1321 gravimetric procedure as well as calibrated J1939 instantaneous fuel rate while travelling at 65 mph and loaded to a gross weight of 65,000 lb. Using thermocouples mounted 1 m ahead of each truck, anemometers at the grill and a grid of under-hood thermocouples as well as J1939 reported engine temperatures, we analyze the impact to critical operating temperatures from different platoon configurations. Results show significant changes in the engine and under-hood air temperatures that correlate with vehicle gap distance and platoon position.

adaptive cruise control (ACC)↗

NASA NTRS2018

Space-Based Sentinels for Measurement of Infrared Cooling in the Thermosphere for Space Weather Nowcasting

Infrared radiative cooling by nitric oxide (NO) and carbon dioxide (CO2) modulates the thermosphere’s density and thermal response to geomagnetic storms. Satellite tracking and collision avoidance planning require accurate density forecasts during these events. Over the past several years, failed density forecasts have been tied to the onset of rapid and significant cooling due to production of NO and its associated radiative cooling via emission of infrared radiation at 5.3 μm. These results have been diagnosed, after the fact, through analyses of measurements of infrared cooling made by the Sounding of the Atmosphere using Broadband Emission Radiometry instrument now in orbit over 16 years on the National Aeronautics and Space Administration Thermosphere, Ionosphere, Mesosphere Energetics and Dynamics satellite. Radiative cooling rates for NO and CO2 have been further shown to be directly correlated with composition and exospheric temperature changes during geomagnetic storms. These results strongly suggest that a network of smallsats observing the infrared radiative cooling of the thermosphere could serve as space weather sentinels. These sentinels would observe and provide radiative cooling rate data in real time to generate nowcasts of density and aerodynamic drag on space vehicles. Currently, radiative cooling is not directly considered in operational space weather forecast models. In addition, recent research has shown that different geomagnetic storm types generate substantially different infrared radiative response, and hence, substantially different thermospheric density response. The ability to identify these storms, and to measure and predict the Earth’s response to them, should enable substantial improvement in thermospheric density forecasts.

Mlynczak, Martin G.↗

DOE OSTI2021

Improving chiller performance and energy efficiency in hydrogen station operation by tuning the auxiliary cooling

In a hydrogen station that operates with direct fueling through the use of a 700 bar boost compressor, the outlet hydrogen temperature can significantly increase, stressing the chiller system. Here, this paper evaluates improvements that can be made to the auxiliary cooling system integrated with the compressor. Both theoretical modeling and experiments were performed at Cal State LA Hydrogen Research and Fueling Facility. The findings suggest that adjusting the auxiliary closed-loop cooling system from 15 °C to 10 °C reduced the station energy consumption and decreased the demand on the station chiller that needed to provide –20 °C hydrogen at the hose. The overall energy consumption for a single fueling reduced by between 2.86 and 9.43% for the set of experiments conducted. After the temperature of the closed-loop cooling system was reduced by 5 °C, the boost compressor outlet temperature dropped from 46-50 °C–40 °C and consequently at the hose the hydrogen temperature declined by 3 °C. Results were scaled up with a forecast on the number of daily refueling events. With a low number of daily fuelings, the proposed set-up showed a minor influence on the overall station energy consumption. However, the benefits were more pronounced for a connector station with sales at 180 kg/day, where the energy efficiency improved by between 1.4 and 5.5%, and even more so for a higher capacity station at 360 kg/day, where the improvement was between 2.9 and 8%.

08 HYDROGEN↗

NASA NTRS1987

Ductility and fracture in B2 FeAl alloys

The mechanical behavior of B2FeAl alloys was studied. Stoichiometric Fe-50Al exhibits totally brittle behavior while iron-rich Fe-40Al yields and displays about 3% total strain. This change in behavior results from large decreases in the yield strength with iron-rich deviations from stoichiometry while the fracture stress remains essentially constant. Single crystal studies show that these yield strength decreases are directly related to decreases in the critical resolved shear stress for a group of zone axes /111/ set of (110) planes slip. This behavior is rationalized in terms of the decrease in antiphase boundary energy with decreasing aluminum content. The addition of boron results in improvements in the mechanical behavior of alloys on the iron-rich side of stoichiometry. These improvements are increased brittle fracture stresses of near-stoichiometric alloys, and enhanced ductility of up to 6% in Fe-40Al. These effects were attributed to increased grain boundary adhesion as reflected by changes in fracture mode from intergranular to transgranular failure. The increases in yield strength, which are observed in both polycrystals and single crystals, result from the quenching in of large numbers of thermal vacancies. Hall-Petch plots show that the cooling rate effects are a direct result of changes in the Hall-Petch intercept/lattice resistance flow.

Crimp, Martin A.↗

DOE OSTI2026

SAM Finite Volume Method Development Status Update: GCR Application, Restart, and MultiApp

The System Analysis Module (SAM) is being developed as a modern system analysis code for advanced non-light-water-reactor safety analysis under the U.S. DOE NEAMS program. Previous feasibility studies have demonstrated that a staggered-grid finite volume method (SG-FVM), implemented under the MOOSE framework, can deliver more than an order of magnitude speedup over the existing continuous Galerkin finite element method (CG-FEM) solver for liquid-cooled, incompressible but thermally expandable flow systems. This work extends the previous effort to compressible, gas-cooled reactor applications, where pressure couples directly into the mass equation adding additional nonlinearity into the equation system. New code capabilities are implemented for pebble bed high-temperature gas-cooled reactor (PB-HTGR) analysis, including a pebble bed CoreChannel component, built-in pebble bed effective thermal conductivity model and channel-to-channel crossflow model. The capabilities are tested, benchmarked, and demonstrated for problems with increased level of model and physical complexities, including the HTTU effective thermal conductivity test, the SANA passive cooling test, and a demonstration case using the GPBR200 reactor design covering steady-state operation, DLOFC and PLOFC transients. Across all cases, the SG-FVM solver demonstrated strong robustness and efficiency, and the solutions agree well with reference results and data. The finding of this work proves that SG-FVM is a viable and efficient solver pathway for compressible, gas-cooled reactor system analysis in SAM. In addition, work has been done to successfully support SAM-FVM recover/restart code feature that is essential to reactor safety analysis applications, and MultiApp code feature that is essential to multi-scale and multi-physics simulations. In summary, this work continued from previous feasibility studies, and further demonstrated that the SG-FVM will serve as a strong foundation for SAM’s advanced solver algorithm for future deployment.

Zou, Ling↗

NASA NTRS2002

Sensitivity analysis of radiative heating and cooling rates in planetary atmospheres: general linearization and adjoint approaches

Radiative heating and cooling provide primary source and ultimate sink of energy driving lower planetary atmospheres. Evaluating the sensitivities of atmospheric dynamics models on these primary atmospheric parameters requires knowing how heating and cooling rates depend on these same parameters. We discuss two approaches that make it possible to directly compute the sensitivities of heating and cooling rates in parallel with evaluation of heating and cooling rates themselves.

radiative transfer sensitivity analysis↗

DOE OSTI2023

Low-Temperature Geothermal Geospatial Datasets: An Example from Alaska: Preprint

This project is part of a broader effort focused on geothermal heating and cooling with the purpose of demonstrating the multi-faceted value of integrating GHC/GHX into national decarbonization plans and community energy plans. Currently, there is a need to better define and evaluate low-temperature geothermal resource potential to provide the basis for supporting private sector investment. For shallow GHC/GHX fields, there is no formal compilation of subsurface characteristics shared among industry practitioners that can improve system design and operations. Alaska is specifically noted in this work, because heretofore, it has not received a similar focus in geothermal potential evaluations as the contiguous United States. The methodology consists of leveraging relevant data generate a baseline low-temperature resources (< 150 degrees C) geospatial dataset to compare and analyze information accessible to anyone trying to understand the potential of GHC/GHX and small-scale low-temperature geothermal power in Alaska (e.g., energy modelers, communities, planners, and policymakers). Importantly, this project is identifying data related to (1) the evaluation of GHC/GHX in the shallow subsurface, and (2) the evaluation of low-temperature geothermal resource availability. Additionally, data is being compiled to assess repurposing of oil and gas wells to contribute co-produced fluids toward the geothermal direct use and heating and cooling resource potential. The goal of this project is facilitating future deployment of GHC/GHX analysis and community-led programs and update the low-temperature geothermal resources assessment of Alaska. A better understanding of shallow potential for geothermal heat exchange (GHX) will improve design and operations of highly efficient GHC systems. The deployment and impact that can be achieved for low temperature geothermal resources will contribute to decarbonization goals and facilitate widespread electrification by shaving and shifting grid loads.

bottom-hole temperature↗

DOE OSTI2023

Low-Temperature Geothermal Geospatial Datasets: An Example from Alaska

This project is a component of a broader effort focused on geothermal heating and cooling (GHC) with the aim of illustrating the numerous benefits of incorporating GHC and geothermal heat exchange (GHX) into community energy planning and national decarbonization strategies. To better assist private sector investment, it is currently necessary to define and assess the potential of low-temperature geothermal resources. For shallow GHC/GHX fields, there is no formal compilation of subsurface characteristics shared among industry practitioners that can improve system design and operations. Alaska is specifically noted in this work, because heretofore, it has not received a similar focus in geothermal potential evaluations as the contiguous United States. The methodology consists of leveraging relevant data to generate a baseline geospatial dataset of low-temperature resources (less than 150 degrees C) to compare and analyze information accessible to anyone trying to understand the potential of GHC/GHX and small-scale low-temperature geothermal power in Alaska (e.g., energy modelers, communities, planners, and policymakers). Importantly, this project identifies data related to (1) the evaluation of GHC/GHX in the shallow subsurface, and (2) the evaluation of low-temperature geothermal resource availability. Additionally, data is being compiled to assess repurposing of oil and gas wells to contribute co-produced fluids toward the geothermal direct use and heating and cooling resource potential. In this work we identified new data from three different datasets of isolated geothermal systems in Alaska and bottom-hole temperature data from oil and gas wells that can be leveraged for evaluation of low-temperature geothermal resource potential. The goal of this project is to facilitate future deployment of GHC/GHX analysis and community-led programs and update the low-temperature geothermal resources assessment of Alaska. A better understanding of shallow potential for GHX will improve design and operations of highly efficient GHC systems. The deployment and impact that can be achieved for low-temperature geothermal resources will contribute to decarbonization goals and facilitate widespread electrification by shaving and shifting grid loads.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Formation and detection of metastable formic acid in a supersonic expansion: High resolution infrared spectroscopy of the jet-cooled cis -HCOOH conformer

High-resolution direct absorption infrared spectra of metastable cis-formic acid (HCOOH) trapped in a cis-well resonance behind a 15 kcal/mol barrier are reported for the first time, with the energetically unstable conformer produced in a supersonic slit plasma expansion of trans-formic acid/H 2 mixtures. We present a detailed high-resolution rovibrational analysis for cis-formic acid species in the OH stretch (ν 1 ) fundamental, providing first precision vibrational band origin, rotational constants, and term values, which in conjunction with ab initio calculations at the couple-cluster with single, double, and perturbative triple [CCSD(T)]/ANOn (n = 0, 1, 2) level support the experimental assignments and establish critical points on the potential energy surface for internal rotor trans-to-cis isomerization. Relative intensities for a- and b-type transitions observed in the spectra permit the transition dipole moment components to be determined in the body fixed frame and prove to be in good agreement with ab initio CCSD(T) theoretical estimates but in poor agreement with simple bond-dipole predictions. As a result, the observed signal dependence on H 2 in the discharge suggests the presence of a novel H atom radical chemical mechanism for strongly endothermic “up-hill” internal rotor isomerization between trans- and cis-formic acid conformers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗