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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Fundamental Insights into the Reactivity and Utilization of Open Metal Sites in Cu(I)-MFU-4 l

Metal organic frameworks (MOFs) having open metal sites have the potential to approach the activity of homogeneous organometallic complexes, thus combining the advantages of homogeneous and heterogeneous catalysis. We pre-sent a fundamental study of the effectiveness of incorporating open metal sites into MOFs. We have modeled the binding of a series of adsorbates in a Cu(I) substituted MOF, Cu(I)-MFU-4l using density functional theory, and compared the activity of the Cu(I) sites in Cu(I)-MFU-4l with two different Cu(I) scorpionate complexes. The computational results confirm the single-site nature of the Cu(I) active site. This is further supported by complementary experiments to measure the chemisorption uptake inside our synthesized samples in order to estimate the amount of active Cu sites present. We observed a level of chemisorption that is roughly half the theoretical maximum, which implies that only half of the Cu atoms incorporated into MFU-4l via metal-ion exchange are able to act as binding sites. We speculate that the inactive Cu atoms are coordinately saturated Cu(II) sites. Furthermore, our work suggests that the performance of Cu(I)-MFU-4l could be significantly increased by optimizing the metal exchange and activation processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The fundamental downscaling limit of field effect transistors

We predict that within next 15 years a fundamental down-scaling limit for CMOS technology and other Field-Effect Transistors (FETs) will be reached. Specifically, we show that at room temperatures all FETs, irrespective of their channel material, will start experiencing unacceptable level of thermally induced errors around 5-nm gate lengths. These findings were confirmed by performing quantum mechanical transport simulations for a variety of 6-, 5-, and 4-nm gate length Si devices, optimized to satisfy high-performance logic specifications by ITRS. Different channel materials and wafer/channel orientations have also been studied; it is found that altering channel-source-drain materials achieves only insignificant increase in switching energy, which overall cannot sufficiently delay the approaching downscaling limit. Alternative possibilities are discussed to continue the increase of logic element densities for room temperature operation below the said limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Perspective: Fundamental aspects of time-dependent density functional theory

In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

X-Ray Comb Generation from Nuclear-Resonance-Stabilized X-Ray Free-Electron Laser Oscillator for Fundamental Physics and Precision Metrology

An x-ray free-electron laser oscillator (XFELO) is a next-generation x-ray source, similar to free-electron laser oscillators at VUV and longer wavelengths but using crystals as high-reflectivity x-ray mirrors. Each output pulse from an XFELO is fully coherent with high spectral purity. The temporal coherence length can further be increased drastically, from picoseconds to microseconds or even longer, by phase-locking successive XFELO output pulses, using the narrow nuclear resonance lines of nuclei such as Fe-57 as a reference. We show that the phase fluctuation due to the seismic activities is controllable and that due to spontaneous emission is small. The fluctuation of electron-bunch spacing contributes mainly to the envelope fluctuation but not to the phase fluctuation. By counting the number of standing-wave maxima formed by the output of the nuclear-resonance-stabilized (NRS) XFELO over an optically known length, the wavelength of the nuclear resonance can be accurately measured, possibly leading to a new length or frequency standard at x-ray wavelengths. A NRS-XFELO will be an ideal source for experimental x-ray quantum optics as well as other fundamental physics. The technique can be refined for other, narrower resonances such as Ta-181 or Sc-45.

Adams, B. W.↗
DOE OSTI2021

Multi-Sectoral Urban Interactions: Fundamental Science Needs to Inform Pathways to More Resilient Communities in a Changing Climate Multi-Sectoral Urban Interactions: Fundamental Science Needs to Inform Pathways to More Resilient Communities in a Changing Climate

Urban areas and the supply networks that support their resource use are inherently multisectoral systems composed of infrastructural, environmental, and socio-institutional components. These systems are vulnerable to accelerating and interacting stresses from climate change, population growth, resource scarcity, and land-use pressure at the same time as they have a major influence on regional and global systems. For instance, a majority of the world’s greenhouse gas emissions, food consumption, and economic activity can be attributed to urban areas. Urban areas are highly heterogenous, both across and within cities in terms of their socio-demographic, environmental, and infrastructural characteristics. This heterogeneity shapes how urban systems interact and co-evolve and contributes to different economic, environmental, and health outcomes for communities within urban areas. Urban heterogeneity also generates differential vulnerabilities to stressors and differential capacity for adapting to change. The evolution of urban space is thus critical in shaping how human societies respond to global change as they seek to improve resilience to stressors, support prosperous and equitable communities, and use natural resources in a sustainable manner. Developing fundamental scientific understanding of urban heterogeneity and system interactions across sectors and scales is critical for mapping the resilience, sustainability, and equity implications of alternative future pathways. On July 2021 the MSD Urban Systems Working Group organized this workshop to provide a venue for coordination and identification of shared objectives, research themes, and major knowledge gaps, as well as developing a shared strategy for addressing these gaps. This report summarizes the outcomes of this workshop.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Observation of Fundamental Mechanisms in Compression-Induced Phase Transformations Using Ultrafast X-ray Diffraction

As theoretically hypothesized for several decades in group IV transition metals, we have discovered a dynamically stabilized body-centered cubic (bcc) intermediate state in Zr under uniaxial loading at sub-nanosecond timescales. Under ultrafast shock wave compression, rather than the transformation from α-Zr to the more disordered hex-3 equilibrium ω-Zr phase, in its place we find the formation of a previously unobserved nonequilibrium bcc metastable intermediate. We probe the compression-induced phase transition pathway in zirconium using time-resolved sub-picosecond x-ray diffraction analysis at the Linac Coherent Light Source. We also present molecular dynamics simulations using a potential derived from first-principles methods which independently predict this intermediate phase under ultrafast shock conditions. In contrast with experiments on longer timescale (> 10 ns) where the phase diagram alone is an adequate predictor of the crystalline structure of a material, our recent study highlights the importance of metastability and time dependence in the kinetics of phase transformations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Epitaxial exchange-bias systems: From fundamentals to future spin-orbitronics

Exchange bias has been investigated for more than half a century and several insightful reviews, published around the year 2000, have already summarized many key experimental and theoretical aspects related to this phenomenon. Since then, due to developments in thin-film fabrication and sophisticated characterization methods, exchange bias continues to show substantial advances; in particular, recent studies on epitaxial systems, which is the focus of this review, allow many long-standing mysteries of exchange bias to be unambiguously resolved. The advantage of epitaxial samples lies in the well-defined interface structures, larger coherence lengths, and competing magnetic anisotropies, which are often negligible in polycrystalline samples. Beginning with a discussion of the microscopic spin properties at the ferromagnetic/antiferromagnetic interface, we correlate the details of spin lattices with phenomenological anisotropies, and finally connect the two by introducing realistic measurement approaches and models. We conclude by providing a brief perspective on the future of exchange bias and related studies in the context of the rapidly evolving interest in antiferromagnetic spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state

Peroxyacetyl radical [CH{sub 3}C(O)O{sub 2}] is among the most abundant peroxy radicals in the atmosphere and is involved in OH-radical recycling along with peroxyacetyl nitrate formation. Herein, the ground (X{sup ~}) and first (A{sup ~}) excited state surfaces of cis and trans peroxyacetyl radical are characterized using high-level ab initio methods. Geometries, anharmonic vibrational frequencies, and adiabatic excitation energies extrapolated to the complete basis-set limit are reported from computations with coupled-cluster theory. Excitation of the trans conformer is found to induce a symmetry-breaking conformational change due to second-order Jahn-Teller interactions with higher-lying excited states. Additional benchmark computations are provided to aid future theoretical work on peroxy radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Fundamental form of the electrostatic δf-PIC algorithm and discovery of a converged numerical instability

The δf particle-in-cell algorithm has been a useful tool in studying the physics of plasmas, particularly turbulent magnetized plasmas in the context of gyrokinetics. The reduction in noise due to not having to resolve the full distribution function indicates an efficiency advantage over the standard (“full-f”) particle-in-cell. Despite its successes, the algorithm behaves strangely in some circumstances. In this work, we document a fully resolved numerical instability that occurs in the simplest of multiple-species test cases: the electrostatic Ω{sub H} mode. There is also a poorly understood numerical instability that occurs when one is under-resolved in particle number, which may require a prohibitively large number of particles to stabilize. Both of these are independent of the time-stepping scheme, and we conclude that they exist if the time advancement were exact. The exact analytic form of the algorithm is presented, and several schemes for mitigating these instabilities are also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗