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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Probing the Surface Structure of Semiconductor Nanoparticles by DNP SENS with Dielectric Support Materials

Surface characterization is crucial for understanding how the atomic-level structure affects the chemical and photophysical properties of semiconducting nanoparticles (NPs). Solid-state nuclear magnetic resonance spectroscopy (NMR) is potentially a powerful technique for the characterization of the surface of NPs, but it is hindered by poor sensitivity. Dynamic nuclear polarization surface enhanced NMR spectroscopy (DNP SENS) has previously been demonstrated to enhance the sensitivity of surface-selective solid-state NMR experiments by 1–2 orders of magnitude. Established sample preparations for DNP SENS experiments on NPs require the dilution of the NPs on mesoporous silica. Using hexagonal boron nitride ($h$-BN) to disperse the NPs doubles DNP enhancements and absolute sensitivity in comparison to standard protocols with mesoporous silica. Alternatively, precipitating the NPs as powders, mixing them with $h$-BN, and then impregnating the powdered mixture with radical solution leads to further 4-fold sensitivity enhancements by increasing the concentration of NPs in the final sample. This modified procedure provides a factor of 9 improvement in NMR sensitivity in comparison to previously established DNP SENS procedures, enabling challenging homonuclear and heteronuclear 2D NMR experiments on CdS, Si, and Cd 3 P 2 NPs. These experiments allow NMR signals from the surface, subsurface, and core sites to be observed and assigned. For example, we demonstrate the acquisition of DNP-enhanced 2D 113 Cd– 113 Cd correlation NMR experiments on CdS NPs and natural isotropic abundance 2D 13 C– 29 Si HETCOR of functionalized Si NPs. These experiments provide a critical understanding of NP surface structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Molecular Design of Al(II) Intermediates for Small Molecule Activation

Promoting societally important small molecule activation processes with earth-abundant metals is foundational for a sustainable chemistry future. In this context, mapping new reaction pathways that would enable abundant main-group elements to mimic the behaviors of d- and f-block elements is facilitated by exploring unusual oxidation states. The most abundant metal on earth, aluminum, has been well studied in the Lewis acidic +III and Lewis basic +I oxidation states but rarely in the potentially biphilic +II oxidation state until recently, when a renaissance of Al(II) chemistry emerged from a range of research groups. In this Perspective, we review the chemistry of mononuclear Al radicals, including both Al-centered radicals (i.e., Al(II) compounds) and redox non-innocent systems (i.e., formally Al(II) species that are physically Al(III) with ligand-centered radicals), with an emphasis on small molecule reactivity. We also provide a meta-analysis of the Al(II) literature to summarize how different design strategies (e.g., redox non-innocence, strained coordination geometries) have been shown to impart biphilic character to Al radicals and tune their behavior, thus allowing Al radicals to mimic the chemistry of certain d- and f-block metal ions such as Ti(III) and Sm(II). We expect these molecular design concepts to inform future Al(II) studies as the chemistry of this unusual oxidation state of Al continues to grow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib

Crizotinib (1), an anaplastic lymphoma kinase (ALK) receptor tyrosine kinase inhibitor approved by the U.S. Food and Drug Administration in 2011, is efficacious in ALK and ROS positive patients. Under pressure of crizotinib treatment, point mutations arise in the kinase domain of ALK, resulting in resistance and progressive disease. The successful application of both structure-based and lipophilic-efficiency-focused drug design resulted in aminopyridine 8e, which was potent across a broad panel of engineered ALK mutant cell lines and showed suitable preclinical pharmacokinetics and robust tumor growth inhibition in a crizotinib-resistant cell line (H3122-L1196M).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Discovery of (10 R )-7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro- 2H -8,4-(metheno)pyrazolo[4,3- h ][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a Macrocyclic Inhibitor of Anaplastic Lymphoma Kinase (ALK) and c-ros Oncogene 1 (ROS1) with Preclinical Brain Exposure and Broad-Spectrum Potency against ALK-Resistant Mutations

Although crizotinib demonstrates robust efficacy in anaplastic lymphoma kinase (ALK)-positive non-small-cell lung carcinoma patients, progression during treatment eventually develops. Resistant patient samples revealed a variety of point mutations in the kinase domain of ALK, including the L1196M gatekeeper mutation. In addition, some patients progress due to cancer metastasis in the brain. Using structure-based drug design, lipophilic efficiency, and physical-property-based optimization, highly potent macrocyclic ALK inhibitors were prepared with good absorption, distribution, metabolism, and excretion (ADME), low propensity for p-glycoprotein 1-mediated efflux, and good passive permeability. These structurally unusual macrocyclic inhibitors were potent against wild-type ALK and clinically reported ALK kinase domain mutations. Significant synthetic challenges were overcome, utilizing novel transformations to enable the use of these macrocycles in drug discovery paradigms. This work led to the discovery of 8k (PF-06463922), combining broad-spectrum potency, central nervous system ADME, and a high degree of kinase selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

NCAR Release of CAM‐SE in CESM2.0: A Reformulation of the Spectral Element Dynamical Core in Dry‐Mass Vertical Coordinates With Comprehensive Treatment of Condensates and Energy

Abstract It is the purpose of this paper to provide a comprehensive documentation of the new NCAR (National Center for Atmospheric Research) version of the spectral element (SE) dynamical core as part of the Community Earth System Model (CESM2.0) release. This version differs from previous releases of the SE dynamical core in several ways. Most notably the hybrid sigma vertical coordinate is based on dry air mass, the condensates are dynamically active in the thermodynamic and momentum equations (also referred to as condensate loading), and the continuous equations of motion conserve a more comprehensive total energy that includes condensates. Not related to the vertical coordinate change, the hyperviscosity operators and the vertical remapping algorithms have been modified. The code base has been significantly reduced, sped up, and cleaned up as part of integrating SE as a dynamical core in the CAM (Community Atmosphere Model) repository rather than importing the SE dynamical core from High‐Order Methods Modeling environment as an external code.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Northern Hemisphere Blocking in ~25-km-Resolution E3SM v0.3 Atmosphere-Land Simulations

The fidelity of a prerelease Energy Exascale Earth System Model (E3SM) in reproducing atmospheric blocking is evaluated with ~100- and ~25-km horizontal resolution within ensembles of simulations with Atmospheric Modeling Intercomparison Protocol-type active atmosphere and land surface configurations. Here this evaluation is conducted via a hybrid bidimensional blocking index based on geopotential height. The lower-resolution model correctly reproduces the spatial distribution of blocking frequency maxima over the Northern Hemisphere. However, it overestimates the blocking frequency over western North America, the Pacific Northeast, and Eastern Europe regions and largely underestimates blocking frequency over the North Atlantic. The high-resolution model significantly reduces the bias over the North Pacific region, particularly over western North America, but the biases over the North Atlantic blocking sector mostly persist. A diagnosis of the mean flow reveals that the subtropical jet is displaced poleward in the high-resolution model with a jet core speed that is generally more realistic. A time scale analysis of eddies suggests that synoptic eddies associated with the blocking events are increased in the high-resolution configuration. The discrepancy between the models implies that both synoptic and low-frequency eddies play significant roles in determining North Pacific blocking, whereas North Atlantic blocking is mainly driven by low-frequency eddies. The characteristic time scale associated with blocking events is also investigated, and it shows that both model resolutions produce events that are overly persistent. However, the bias in the high-resolution model is reduced, which reflects more efficient energy dispersion with higher resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

The Single Column Atmosphere Model Version 6 (SCAM6): Not a Scam but a Tool for Model Evaluation and Development

The Single Column Atmosphere Model (SCAM) is a single column model version of the Community Atmosphere Model (CAM). Here we describe the functionality and features of SCAM6, available as part of CAM6 in the Community Earth System Model, version 2 (CESM2). SCAM6 features a wide selection of standard cases, as well as the ability to easily configure a case specified by the user based on a particular point in a CAM 3-D simulation. This work illustrates how SCAM6 reproduces CAM6 results for physical parameterizations, mostly of moisture and clouds. We demonstrate how SCAM6 can be used for model development through different physics selections, as well as with parameter sweep experiments to highlight the sensitivity of cloud properties to the specification of the vapor deposition process in the cloud microphysics. Furthermore, we use SCAM6 to illustrate the sensitivity of CAM6 cloud radiative properties and precipitation to variable drop number (cloud microphysics properties). Finally, we illustrate how SCAM6 can be used to explore critical emergent processes such as cloud feedbacks and show that CAM6 cloud responses to surface warming in stratus and stratocumulus regimes are similar to those in CAM5. CAM6 has a larger response in the shallow cumulus regime than CAM5. CAM6 cloud feedbacks in the shallow cumulus regime are sensitive to turbulence parameters. SCAM6 is thus a valuable tool for model development, evaluation, and scientific analy sis and an important part of the model hierarchy in Community Earth System Model, version 2.

58 GEOSCIENCES↗
DOE OSTI2019

The DOE E3SM coupled model version 1: Overview and evaluation at standard resolution

This work documents the first version of the U.S. Department of Energy (DOE) new Energy Exascale Earth System Model (E3SMv1). We focus on the standard resolution of the fully--coupled physical model designed to address DOE mission-relevant water cycle questions. Its components include atmosphere and land (110km grid spacing), ocean and sea ice (60km in the mid-latitudes and 30km at the equator and poles), and river transport (55km) models. This base configuration will also serve as a foundation for additional configurations exploring higher horizontal resolution as well as augmented capabilities in the form of biogeochemistry and cryosphere configurations. The performance of E3SMv1 is evaluated by means of a standard set of Coupled Model Intercomparison Project Phase 6 Diagnosis, Evaluation, and Characterization of Klima (CMIP6 DECK) simulations consisting of a long pre-industrial control, historical simulations (ensembles of fully coupled and prescribed SSTs) as well as idealized CO 2 forcing simulations. The model performs well overall with biases typical of other CMIP-class models, although the simulated Atlantic Meridional Overturning Circulation is weaker than many CMIP-class models. While the E3SMv1 historical ensemble captures the bulk of the observed warming between pre-industrial (1850) and present-day, the trajectory of the warming diverges from observations in the second half of the 20th century with a period of delayed warming followed by an excessive warming trend. Using a two-layer energy balance model, we attribute this divergence to the model's strong aerosol-related effective radiative forcing (ERF ari+aci = -1.65 W m -2 ) and high equilibrium climate sensitivity (ECS = 5.3 K).

58 GEOSCIENCES↗
DOE OSTI2018

Water Sector Assumptions for the Shared Socioeconomic Pathways in an Integrated Modeling Framework

The Shared Socioeconomic Pathways (SSPs) were created without explicit assumptions for the future of the water sector; so, projections of future water demands based on the SSPs often lack a treatment of water technology assumptions that is consistent with the SSP storylines. This report has developed a set of qualitative and quantitative assumptions for future water sector technological advancements in the agricultural, electricity, manufacturing, and municipal sectors within the SSPs, and then applied the resulting scenarios to an Integrated Assessment Model (IAM) to permit analysis of future water demand in a water-constrained world. These scenarios are then compared to another set that excludes the adoption of water-efficient technologies. Water demand impacts of individual SSP assumption categories are analyzed to determine scenario-by-scenario changes. By 2100, global annual water demands range from 3560 km3 to 6600 km3. The results show that, 1) technological change in the water sector can act to reduce water demand in a water limited world by up to 32% in 2100 in the SSP scenarios; 2) the most sustainable scenario produces end-of-century water withdrawals lower than 2010 values; 3) low-income regions will likely be one of the largest drivers of future water demands and exhibit the greatest sensitivity to highly-efficient water technologies; and 4) non-water sector SSP assumptions have significant and differing impacts on demands across SSP scenarios that act to alter global water demands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

High Climate Sensitivity in the Community Earth System Model Version 2 (CESM2)

The Community Earth System Model Version 2 (CESM2) has an equilibrium climate sensitivity (ECS) of 5.3 K. ECS is an emergent property of both climate feedbacks and aerosol forcing. The increase in ECS over the previous version (CESM1) is the result of cloud feedbacks. Interim versions of CESM2 had a land model that damped ECS. Part of the ECS change results from evolving the model configuration to reproduce the long-term trend of global and regional surface temperature over the twentieth century in response to climate forcings. Changes made to reduce sensitivity to aerosols also impacted cloud feedbacks, which significantly influence ECS. We report CESM2 simulations compare very well to observations of present climate. It is critical to understand whether the high ECS, outside the best estimate range of 1.5–4.5 K, is plausible.

58 GEOSCIENCES↗
DOE OSTI2019

Effects of Model Resolution, Physics, and Coupling on Southern Hemisphere Storm Tracks in CESM1.3

Two high–resolution versions of a Coupled Earth System Model (CESM1.3: 0.25° atmosphere, 1° ocean; CESM1.1: 0.25° atmosphere, 0.1° ocean) are compared to the standard resolution CESM1.1 and CESM1.3 (1° atmosphere, 1° ocean). The CESM1.3 versions are documented, and the consequences of model resolution, air–sea coupling, and physics in the atmospheric models are studied with regard to storm tracks in the Southern Hemisphere as represented by 850–hPa eddy kinetic energy. Increasing the resolution from 1° to 0.25° in the atmosphere (same physics) coupled to the 1° ocean intensifies the strength of the storm tracks closer to observations. The 0.25° atmosphere with the older CESM1.1 physics coupled to the 0.1° ocean has fewer low clouds, warmer Southern Ocean sea surface temperatures, a weaker meridional temperature gradient, and a degraded storm track simulation compared to the 0.25° atmosphere with CESM1.3 physics coupled to the 1° ocean. Furthermore, deficient physics in the atmospheric model can negate the gains attained by higher resolution in atmosphere and ocean.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Progress in Simulating the Quasi–Biennial Oscillation in CMIP Models

The quasi–biennial oscillation (QBO) of the zonal mean zonal wind is the primary mode of variability in the tropical lower stratosphere. The QBO is characterized by alternating easterly westerly shear layers that descend down from ~10 to 100 hPa. The QBO is also seen in lower stratospheric tropical temperature, water vapor, and ozone and affects tropospheric variability through various teleconnections. We examine here the progress in simulating the QBO in the Coupled Model Intercomparison Project (CMIP) models, more specifically in CMIP3, CMIP5, and CMIP6 models. We show that the number of models that are able to simulate the QBO has increased from 0 in CMIP3, to 5 in CMIP5, to 15 in CMIP6. While the number of models with an internally generated QBO has tripled from CMIP5 to CMIP6, the fidelity of the simulation averaged over the CMIP models has not improved. We show that CMIP5 and CMIP6 models represent the QBO period and latitudinal extent quite well; however the QBO amplitude is shifted upwards relative to observations resulting in large underestimation of QBO amplitude at all levels below 20 hPa. As a result, the underestimation of QBO amplitude in the lowermost stratosphere and lack of variations downward to the tropopause and below will likely impact the quality of teleconnections seen in the current generation Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

The DOE E3SM Coupled Model Version 1: Description and Results at High Resolution

This study provides an overview of the coupled high-resolution Version 1 of the Energy Exascale Earth System Model (E3SMv1) and documents the characteristics of a 50-year-long high-resolution control simulation with time-invariant 1950 forcings following the HighResMIP protocol. In terms of global root-mean-squared error metrics, this high-resolution simulation is generally superior to results from the low-resolution configuration of E3SMv1 (due to resolution, tuning changes, and possibly initialization procedure) and compares favorably to models in the CMIP5 ensemble. Ocean and sea ice simulation is particularly improved, due to better resolution of bathymetry, the ability to capture more variability and extremes in winds and currents, and the ability to resolve mesoscale ocean eddies. The largest improvement in this regard is an ice-free Labrador Sea, which is a major problem at low resolution. Interestingly, several features found to improve with resolution in previous studies are insensitive to resolution or even degrade in E3SMv1. Most notable in this regard are warm bias and associated stratocumulus deficiency in eastern subtropical oceans and lack of improvement in El Niño. Another major finding of this study is that resolution increase had negligible impact on climate sensitivity (measured by net feedback determined through uniform +4K prescribed sea surface temperature increase) and aerosol sensitivity. Cloud response to resolution increase consisted of very minor decrease at all levels. Large-scale patterns of precipitation bias were also relatively unaffected by grid spacing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The Community Earth System Model version 2 (CESM2)

An overview of the Community Earth System Model version 2 (CESM2) is provided, including a discussion of the challenges encountered during its development and how they were addressed. In addition, an evaluation of a pair of CESM2 long pre-industrial control and historical ensemble simulations is presented. These simulations were performed using the nominal 1° horizontal resolution configuration of the coupled model with both the “low-top” (40 km, with limited chemistry) and “high-top” (140 km, with comprehensive chemistry) versions of the atmospheric component. CESM2 contains many substantial science and infrastructure improvements and new capabilities since its previous major release, CESM1, resulting in improved historical simulations in comparison to CESM1 and available observations. These include major reductions in low latitude precipitation and short-wave cloud forcing biases; better representation of the Madden-Julian Oscillation; better El Niño – Southern Oscillation-related teleconnections; and a global land carbon accumulation trend that agrees well with observationally-based estimates. Most tropospheric and surface features of the low- and high-top simulations are very similar to each other, so these improvements are present in both configurations. CESM2 has an equilibrium climate sensitivity of 5.1-5.3°C, larger than in CESM1, primarily due to a combination of relatively small changes to cloud microphysics and boundary layer parameters. In contrast, CESM2’s transient climate response of 1.9-2.0°C is comparable to that of CESM1. The model outputs from these and many other simulations are available to the research community, and theyrepresent CESM2’s contributions to the Coupled Model Intercomparison Project phase 6 (CMIP6).

Danabasoglu, Gokhan↗