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

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At least 19 records

Mining for Metal–Organic Systems: Chemistry Frontiers of Th-, U-, and Zr-Materials

The conceptual framework presented in this Perspective overviews the design principles of innovative thorium-based materials that could address urgent needs of the medicinal, nuclear energy, and waste remediation sectors from the lens of zirconium and uranium analogs. We survey the intersections of Zr, Th, and U chemistry with a focus on how the intrinsic behavior of each metal translates to broader material properties, including, but not limited to, structural and topological diversity, preferential metal–ligand binding, and reactivity. On the example of several classes of materials, including organometallic complexes, polyoxometalates, and the primary focus of this Perspective, metal–organic frameworks (MOFs), the design principles that govern the preparation of Zr-, Th-, and U-compounds, including oxophilicity, variation in oxidation states, and stable coordination environments have been considered. Further, we highlight how the impact of the mentioned variables may shift throughout the progression from discrete molecular systems to extended structures. We discuss the common assumption that zirconium-organic materials are typically considered a close analog of thorium-based congeners in areas such as material design and preparation. Through consideration of fundamental chemistry principles, we shed light on the relationships between Zr-, Th-, and U-based materials and highlight how a critical analysis of their distinct properties can be used to target a desired material performance. Finally, we provide a detailed understanding of Th-based materials chemistry by anchoring their fundamental properties between two well-studied reference points, zirconium- and uranium-containing analogs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental and Analytical Studies of Solar System Chemistry

The cosmochemistry research funded by this grant resulted in the publications given in the attached Publication List. The research focused in three areas: (1) Experimental studies of trace element partitioning. (2) Studies of the minor element chemistry and O isotopic compositions of MgAlO4 spinels from Ca-Al-Rich Inclusions in carbonaceous chondrite meteorites, and (3) The abundances and chemical fractionations of Th and U in chondritic meteorites.

Burnett, Donald S.↗

Long-Term Changes in Stratospheric Age Spectra in the 21st Century in the Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM)

In this study we investigate the long-term variations in the stratospheric age spectra using simulations of the 21st century with the Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM). Our purposes are to characterize the long-term changes in the age spectra and identify processes that cause the decrease of the mean age in a warming climate. Changes in the age spectra in the 21st century simulations are characterized by decreases in the modal age, the mean age, the spectral width, and the tail decay timescale. Our analyses show that the decrease in the mean age is caused by two processes: the acceleration of the residual circulation that increases the young air masses in the stratosphere, and the weakening of the recirculation that leads to the decrease of tail of the age spectra and the decrease of the old air masses. The weakening of the stratospheric recirculation is also strongly correlated with the increase of the residual circulation. One important result of this study is that the decrease of the tail of the age spectra makes an important contribution to the decrease of the main age. Long-term changes in the stratospheric isentropic mixing are investigated. Mixing increases in the subtropical lower stratosphere, but its impact on the age spectra is outweighed by the increase of the residual circulation. The impacts of the long-term changes in the age spectra on long-lived chemical traces are also investigated. 37 2

Li, Feng↗

Effects of Greenhouse Gas Increase and Stratospheric Ozone Depletion on Stratospheric Mean Age of Air in 1960-2010

The relative impacts of greenhouse gas (GHG) increase and stratospheric ozone depletion on stratospheric mean age of air in the 1960-2010 period are quantified using the Goddard Earth Observing System Chemistry-Climate Model. The experiment compares controlled simulations using a coupled atmosphere-ocean version of the Goddard Earth Observing System Chemistry-Climate Model, in which either GHGs or ozone depleting substances, or both factors evolve over time. The model results show that GHGs and ozone-depleting substances have about equal contributions to the simulated mean age decrease, but GHG increases account for about two thirds of the enhanced strength of the lower stratospheric residual circulation. It is also found that both the acceleration of the diabatic circulation and the decrease of the mean age difference between downwelling and upwelling regions are mainly caused by GHG forcing. The results show that ozone depletion causes an increase in the mean age of air in the Antarctic summer lower stratosphere through two processes: (1) a seasonal delay in the Antarctic polar vortex breakup that inhibits young midlatitude air from mixing with the older air inside the vortex, and (2) enhanced Antarctic downwelling that brings older air from middle and upper stratosphere into the lower stratosphere.

stratospheric ozone depletion↗

Representations of the Stratospheric Polar Vortices in Versions 1 and 2 of the Goddard Earth Observing System Chemistry-Climate Model (GEOS CCM)

This study will document the behavior of the polar vortices in two versions of the GEOS CCM. Both versions of the model include the same stratospheric chemistry, They differ in the underlying circulation model. Version 1 of the GEOS CCM is based on the Goddard Earth Observing System, Version 4, general circulation model which includes the finite-volume (Lin-Rood) dynamical core and physical parameterizations from Community Climate Model, Version 3. GEOS CCM Version 2 is based on the GEOS-5 GCM that includes a different tropospheric physics package. Baseline simulations of both models, performed at two-degree spatial resolution, show some improvements in Version 2, but also some degradation, In the Antarctic, both models show an over-persistent stratospheric polar vortex with late breakdown, but the year-to-year variations that are overestimated in Version I are more realistic in Version 2. The implications of this for the interactions with tropospheric climate, the Southern Annular Mode, will be discussed. In the Arctic both model versions show a dominant dynamically forced variabi;ity, but Version 2 has a persistent warm bias in the low stratosphere and there are seasonal differences in the simulations. These differences will be quantified in terms of climate change and ozone loss. Impacts of model resolution, using simulations at one-degree and half-degree, and changes in physical parameterizations (especially the gravity wave drag) will be discussed.

Pawson, S.↗

Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science

Abstract The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of effective (or downfolded) Hamiltonians in small-dimensionality sub-space, usually identified with the so-called active space, of the entire Hilbert space. The resulting downfolded Hamiltonians integrate out the external (out-of-active-space) Fermionic degrees of freedom from the internal (in-the-active-space) parameters of the wave function, which can be determined as components of the eigenvectors of the downfolded Hamiltonians in the active space. This paper will discuss the extension of non-Hermitian (associated with standard CC formulations) and Hermitian (associated with the unitary CC approaches) downfolding formulations to composite quantum systems commonly encountered in materials science and chemistry. The non-Hermitian formulation can provide a platform for developing local CC approaches, while the Hermitian one can serve as an ideal foundation for developing various quantum computing applications based on the limited quantum resources. We also discuss the algorithm for extracting the semi-analytical form of the inter-electron interactions in the active spaces.

Bauman, Nicholas P.↗

Net Influence of an Internally Generated Guasi-biennial Oscillation on Modelled Stratospheric Climate and Chemistry

A Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM) simulation with strong tropical non-orographic gravity wave drag (GWD) is compared to an otherwise identical simulation with near-zero tropical non-orographic GWD. The GEOSCCM generates a quasibiennial oscillation (QBO) zonal wind signal in response to a tropical peak in GWD that resembles the zonal and climatological mean precipitation field. The modelled QBO has a frequency and amplitude that closely resembles observations. As expected, the modelled QBO improves the simulation of tropical zonal winds and enhances tropical and subtropical stratospheric variability. Also, inclusion of the QBO slows the meridional overturning circulation, resulting in a generally older stratospheric mean age of air. Slowing of the overturning circulation, changes in stratospheric temperature and enhanced subtropical mixing all affect the annual mean distributions of ozone, methane and nitrous oxide. Furthermore, the modelled QBO enhances polar stratospheric variability in winter. Because tropical zonal winds are easterly in the simulation without a QBO, there is a relative increase in tropical zonal winds in the simulation with a QBO. Extratropical differences between the simulations with and without a QBO thus reflect the westerly shift in tropical zonal winds: a relative strengthening of the polar stratospheric jet, polar stratospheric cooling and a weak reduction in Arctic lower stratospheric ozone.

stratosphere↗

The meteoritic record of presolar and early solar system organic chemistry

Carbon, hydrogen, and nitrogen isotopic analyses of various classes of organic compounds done in collaboration with Epstein and Krishnamurthy (Caltech) have shown these compounds to be enriched to varying degrees in the heavier isotopes. These results, in particular the large deuterium enrichments, have been interpreted as indicating an interstellar origin for the meteorite compounds or their precursors. Such isotopic fractionations, of hydrogen especially, are characteristic of low temperature ion-molecule reactions in cold interstellar clouds. There is also evidence from the large corresponding suites of alpha-amino and alpha-hydroxy acids found in meteorites suggesting that aqueous phase chemistry on the meteorite parent body played an important role in the formation of these compounds. These data support the hypothesis that interstellar compounds survived in the solar nebula at a radial distance corresponding to the asteroid belt, were incorporated into the parent body in icy, volatile-rich, planetesinals, and underwent further reactions during a period of aqueous activity within the early parent body to give the present suite of meteorite compounds. This formation hypothesis will be discussed and the results of recent isotopic and molecular analyses bearing on it will be presented.

Cronin, John R.↗

Non-equilibrium chemistry in the solar nebula and early solar system: Implications for the chemistry of comets

Theoretical models of solar nebula and early solar system chemistry which take into account the interplay between chemical, physical, and dynamical processes have great utility for deciphering the origin and evolution of the abundant chemically reactive volatiles (H, O, C, N, S) observed in comets. In particular, such models are essential for attempting to distinguish between presolar and solar nebula products and for quantifying the nature and duration of nebular and early solar system processing to which the volatile constituents of comets have been subjected. The diverse processes and energy sources responsible for chemical processing in the solar nebula and early solar system are discussed. The processes considered include homogeneous and heterogeneous thermochemical and photochemical reactions, and disequilibration resulting from fluid transport, condensation, and cooling whenever they occur on timescales shorter than those for chemical reactions.

Fegley, Bruce, Jr.↗

The GEOS Chemistry Climate Model: Comparisons to Satellite Data

The Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) has been developed by combining the atmospheric chemistry and transport modules developed over the years at Goddard and the GEOS general circulation model, also developed at Goddard. We will compare model simulations of ozone, and the minor constituents that affect ozone, for the period around 1980 with newly released revised data from the Limb Infrared Monitor of the Stratosphere (LIMS) instrument on Nimbus 4. We will also compare model simulations for the period of the early 2000s with the data from the Microwave Limb Sounder (MLS) and the High Resolution Dynamic Limb Sounder (HRDLS) on the Aura satellite. We will use these comparisons to examine the performance of the model for the present atmosphere and for the change that has occurred during the last 2 decades of ozone loss due to chlorine and bromine compounds released from chlorofluorocarbons and halons.

Stolarski, Richard S.↗

Why Does the Stratosphere Get Moister During the 21st Century?

All chemistry-climate models predict that 1) the TTL warms during the 21st century and 2) that the humidity of air entering the stratosphere increases over this same period. It seems reasonable to conclude that the former causes the latter, but to our knowledge no one has actually tested that. We do so here by analyzing one chemistry-climate model in detail (the Goddard Earth Observing System Chemistry Climate Model, GEOSCCM) and find that the warming of the TTL explains only a fraction of the increase in humidity of air entering the stratosphere. We do this by using meteorological fields from the model to drive a trajectory model, which estimates the water vapor variations in response to the large-scale temperature field. Water vapor simulated by the trajectory model increases by about one quarter of the amount it increases in the GEOSCCM. We conclude that, over the 21st century, an increase in the flux of ice through the TTL is responsible for most of the increase in the humidity of air entering the stratosphere in this model.

water vapor↗

The GEOS Chemistry Climate Model: Implications of Climate Feedbacks on Ozone Depletion and Recovery

The Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) has been developed by combining the atmospheric chemistry and transport modules developed over the years at Goddard and the GEOS general circulation model, also developed at Goddard. The first version of the model was used in the CCMVal intercomparison exercises that contributed to the 2006 WMO/UNEP Ozone Assessment. The second version incorporates the updated version of the GCM (GEOS 5) and will be used for the next round of CCMVal evaluations and the 2010 Ozone Assessment. The third version, now under development, incorporates the combined stratosphere and troposphere chemistry package developed under the Global Modeling Initiative (GMI). We will show comparison to past observations that indicate that we represent the ozone trends over the past 30 years. We will also show the basic temperature, composition, and dynamical structure of the simulations. We will further show projections into the future. We will show results from an ensemble of transient and time-slice simulations, including simulations with fixed 1960 chlorine, simulations with a best guess scenario (Al), and simulations with extremely high chlorine loadings. We will discuss planned extensions of the model to include emission-based boundary conditions for both anthropogenic and biogenic compounds.

Stolarski, Richard S.↗

Performance of Versions 1,2 and 3 of the Goddard Earth Observing System (GEOS) Chemistry-Climate Model (CCM)

Version 1 of the Goddard Earth Observing System Chemistry-Climate Model (GEOS CCM) was used in the first CCMVa1 model evaluation and forms the basis for several studies of links between ozone and the circulation. That version of the CCM was based on the GEOS-4 GCM. Versions 2 and 3 of the GEOS CCM are based on the GEOS-5 GCM, which retains the "Lin-Rood" dynamical core but has a totally different set of physical parameterizatiOns to GEOS-4. In Version 2 of the GEOS CCM the Goddard stratospheric chemistry module is retained. Difference between Versions 1 and 2 thus reflect the physics changes of the underlying GCMs. Several comparisons between these two models are made, several of which reveal improvements in Version 2 (including a more realistic representation of the interannual variability of the Antarctic vortex). In Version 3 of the GEOS CCM, the stratospheric chemistry mechanism is replaced by the "GMI COMBO" code that includes tropospheric chemistry and different computational approaches. An advantage of this model version. is the reduction of high ozone biases that prevail at low chlorine loadings in Versions 1 and 2. This poster will compare and contrast various aspects of the three model versions that are relevant for understanding interactions between ozone and climate.

Pawson, Steven↗

ChemComp: A Compilation Framework for Computing with Chemical Reaction Networks

The acceleration of scientific computation, data analytics, and artificial intelligence is driving a surge in computational requirements. Yet, state-of-the-art high-performance computing systems are approaching physical limitations that impede further significant improvements in energy efficiency. As we move towards post-exascale computing systems, innovative approaches are necessary to overcome this barrier in power consumption. Novel analog and hybrid digital-analog architectures hold promise for enhancing energy efficiency by several orders of magnitude. Biochemical computation stands out among the various solutions being explored due to its potential to enable new classes of devices with immense computational capabilities. These devices can capitalize on the inherent efficacy of biological cells in solving optimization problems and are scalable through increasing reaction system size or vessel capacity, potentially satisfying scientific computing's high-performance requirements. Nonetheless, several theoretical and practical limitations persist, including problem formulation and mapping to chemical reaction networks (CRNs) and implementation of actual CRN devices. In this paper, we propose a framework for biochemical computation using systems chemistry. We present the initial components of our approach: an abstract chemical reaction dialect implemented as a multi-level intermediate representation (MLIR) compiler extension and a pathway to represent mathematical problems with CRNs. To showcase the potential of this approach, we emulate a simplified chemical reservoir device. This work lays the groundwork for leveraging chemistry's computing potential in creating energy-efficient, high-performance computing systems tailored to contemporary computational needs.

artificial intelligence↗

Prebiotic chemistry in space; Proceedings of Symposia B1.4 and F3.3 of the COSPAR Scientific Assembly, 30th, Hamburg, Germany, July 11-21, 1994

A two-part symposium was held concerning topics in Solar System chemistry. The first part covered the organic chemistry ofsmall bodies of the interplanetray medium. It produced papers on the evolution, spectral properties and composition of organic matter in comets, interplanetary dust and asteroids. The second part covered cryochemistry and exobiology in planetary atmospheres (gas giant planets and their satellites) and in various astronomical ices.

Source record↗

Internal Active Thermal Control System (IATCS) Sodium Bicarbonate/Carbonate Buffer in an Open Aqueous Carbon Dioxide System and Corollary Electrochemical/Chemical Reactions Relative to System pH Changes

The International Space Station (ISS) Internal Active Thermal Control System (IATCS) experienced a number of chemical changes driven by system absorption of CO2 which altered the coolant’s pH. The natural effects of the decrease in pH from approximately 9.2 to less than 8.4 had immediate consequences on system corrosion rates and corrosion product interactions with specified coolant constituents. The alkalinity of the system was increased through the development and implementation of a carbonate/bicarbonate buffer that would increase coolant pH to 9.0 – 10.0 and maintain pH above 9.0 in the presence of ISS cabin concentrations of CO2 up to twenty times higher than ground concentrations. This paper defines how a carbonate/bicarbonate buffer works in an open carbon dioxide system and summarizes the analyses performed on the buffer for safe and effective application in the on-orbit system. The importance of the relationship between the cabin environment and the IATCS is demonstrated as the dominant factor in understanding the system chemistry and pH trends before and after addition of the carbonate/bicarbonate buffer. The paper also documents the corollary electrochemical and chemical reactions the system has experienced and the rationale for remediation of these effects with the addition of the carbonate/bicarbonate buffer.

Stegman, Thomas W.↗

Impact of Stratospheric Ozone Zonal Asymmetries on the Tropospheric Circulation

The depletion and recovery of Antarctic ozone plays a major role in changes of Southern Hemisphere (SH) tropospheric climate. Recent studies indicate that the lack of polar ozone asymmetries in chemistry climate models (CCM) leads to a weaker and warmer Antarctic vortex, and smaller trends in the tropospheric mid-latitude jet and the surface pressure. However, the tropospheric response to ozone asymmetries is not well understood. In this study we report on a series of integrations of the Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) to further examine the effect of zonal asymmetries on the state of the stratosphere and troposphere. Integrations with the full, interactive stratospheric chemistry are compared against identical simulations using the same CCM except that (1) the monthly mean zonal mean stratospheric ozone from first simulation is prescribed and (2) ozone is relaxed to the monthly mean zonal mean ozone on a three day time scale. To analyze the tropospheric response to ozone asymmetries, we examine trends and quantify the differences in temperatures, zonal wind and surface pressure among the integrations.

Chemistry-Climate Modeling↗