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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Perspectives of 2D MXene Tribology

Abstract The large and rapidly growing family of 2D early transition metal carbides, nitrides, and carbonitrides (MXenes) raises significant interest in the materials science and chemistry of materials communities. Discovered a little more than a decade ago, MXenes have already demonstrated outstanding potential in various applications ranging from energy storage to biology and medicine. The past two years have witnessed increased experimental and theoretical efforts toward studying MXenes’ mechanical and tribological properties when used as lubricant additives, reinforcement phases in composites, or solid lubricant coatings. Although research on the understanding of the friction and wear performance of MXenes under dry and lubricated conditions is still in its early stages, it has experienced rapid growth due to the excellent mechanical properties and chemical reactivities offered by MXenes that make them adaptable to being combined with other materials, thus boosting their tribological performance. In this perspective, the most promising results in the area of MXene tribology are summarized, future important problems to be pursued further are outlined, and methodological recommendations that could be useful for experts as well as newcomers to MXenes research, in particular, to the emerging area of MXene tribology, are provided.

2D materials↗
DOE OSTI2022

Data–driven and constrained optimization of semi–local exchange and nonlocal correlation functionals for materials and surface chemistry

Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Herein, we present an empirical approach to simultaneously optimize semi-local exchange and nonlocal correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.

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

Report from: US Muon Workshop 2021: A Road Map for a Future Muon Facility February 1-2, 2021

The workshop titled “US Muon Workshop 2021: A road map for a future Muon Facility” was held virtually on February 1-2, 2021. The workshop aimed to bring together world experts in muon spectroscopy (µSR) and other techniques along with interested stakeholders to evaluate the scientific need to construct a new µSR facility in the United States (US). The more than 200 participants highlighted several key scientific areas for µSR research, including quantum materials, hydrogen chemistry, and battery materials, and how each area could benefit from a new, high flux pulsed muon source. Experts also discussed aspects of the µSR technique, such as low-energy µSR, novel software developments, and beam and detector technologies that could enable revolutionary advances in µSR at a next-generation facility. The workshop concluded with discussion of a concept being developed for a new µSR facility at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (ORNL). That novel design concept was first envisioned by many of the same µSR experts at a workshop held previously at ORNL in 2016. The participants expressed that the current design had the potential to be a world-leading µSR facility, and strongly encouraged the principal investigators to continue their work in order to refine the concept and determine instrument parameters that would enable new scientific opportunities

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Focused Interest Groups Propel Innovation in the Emerging Data-Driven Hardware Ecosystem

Over the past several decades, the science of electron microscopy (EM) has risen to become one of the cornerstone approaches to understanding material structure, chemistry, and defects at exceptional spatial resolution. This rise can be attributed to the hard work of researchers and companies who have pushed the bounds of instrumentation and analysis, but it is also the result of advocacy by members of professional societies. Furthermore, such advocacy is exemplified by the Aberration Corrected EM (ACEM) focused interest group (FIG) of the Microscopy Society of America (MSA), which has played an important role in facilitating new hardware developments, promoting the exchange of ideas to catalyze discovery, and building the next generation of leaders in electron microscopy. From the early 2000s to the present, aberration correction has moved from proof-of-concept instrumentation to an established technique, providing unprecedented improvements in spatial and chemical resolution for breakthroughs in chemistry, physics, and materials science.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

US Muon Workshop 2021: A road map for a future Muon Facility

The workshop title “US Muon Workshop 2021: A road map for a future Muon Facility” was held virtually on February 1-2, 2021. The workshop aimed to bring together world experts in muon spectroscopy (µSR) and other techniques along with interested stakeholders to evaluate the scientific need to construct a new µSR facility in the United States (US). The more than 200 participants highlighted several key scientific areas for µSR research, including quantum materials, hydrogen chemistry, and battery materials, and how each area could benefit from a new, high flux pulsed muon source. Experts also discussed aspects of the µSR technique, such as low-energy µSR, novel software developments, alongside beam and detector technologies, that could enable revolutionary advances in µSR at a next-generation facility. The workshop concluded with discussion of a concept being developed for a new µSR facility at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (ORNL). That novel design concept was first envisioned by many of the same µSR experts at a workshop held previously at ORNL in 2016. The participants expressed that the current design had the potential to be a world-leading µSR facility, and strongly encouraged the principal investigators to continue their work in order to refine the concept and determine instrument parameters that would enable new scientific opportunities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Final Technical Report for "Cloud-based Low-Scaling Quantum Chemistry Simulations for Materials"

The objective of phase I was to develop the basic infrastructure for performing efficient hybrid DFT calculations on solid materials with a turnaround time amenable to the use in large-scale data-driven approaches. To fulfill the goal we have developed a novel algorithm that significantly reduces the cost of exchange matrix formation. The algorithm does so by making use of three ingredients (a) interpolative decomposition of the electron integrals (b) robust pseudospectral method and (c) occ-RI approach. Our published work demonstrates that the algorithm is orders of magnitude faster than any other hybrid-DFT method and is on the order of only 3-4 times slower than pure DFT. All steps of the algorithm developed during phase I can be accelerated to the point that, for large enough systems, the diagonalization of the Fock matrix will become the most expensive step. To treat such large systems we have created an interface to the ASCR-funded PEXSI library. The PEXSI method is used to compute the density matrix directly from the Fock matrix in a manner that preserves the sparsity of the local representation.

Shiozaki, Toru↗
NASA NTRS1975

Chemistry of solar material

The calculated chemical compositions of the gaseous and condensed phases in the primitive solar nebula are presented for both equilibrium and disequilibrium condensation. The implications for the compositions of individual solar-system bodies will be briefly discussed. Condensation from an otherwise solar-composition gas in which carbon is more abundant than oxygen is mentioned.

Barshay, S. S.↗
DOE OSTI2021

Water mediated growth of oriented single crystalline SrCO3 nanorod arrays on strontium compounds

Abstract Morphology-controlled strontianite nanostructures have attracted interest in various fields, such as electrocatalyst and photocatalysts. Basic additives in aqueous strontium solutions is commonly used in controlling strontianite nanostructures. Here, we show that trace water also serves an important role in forming and structuring vertically oriented strontianite nanorod arrays on strontium compounds. Using in situ Raman spectroscopy, we monitored the structural evolution from hydrated strontium to strontianite nanorods, demonstrating the epitaxial growth by vapor–liquid–solid mechanism. Water molecules cause not only the exsolution of Sr liquid droplets on the surface but also the uptake of airborne CO 2 followed by its ionization to CO 3 2− . The existence of intermediate SrHO + –OCO 2 2− phase indicates the interaction of CO 3 2− with SrOH + in Sr(OH) x (H 2 O) y cluster to orient strontianite crystals. X-ray diffraction simulation and transmission electron microscopy identify the preferred-orientation plane of the 1D nanostructures as the (002) plane, i.e., the growth along the c-axis. The anisotropic growth habit is found to be affected by the kinetics of carbonation. This study paves the way for designing and developing 1D architecture of alkaline earth metal carbonates by a simple method without external additives at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlling Structure and Properties of Vapor-Deposited Glasses of Organic Semiconductors: Recent Advances and Challenges

The past decade has seen great progress in manipulating the structure of vapor-deposited glasses of organic semiconductors. Upon varying the substrate temperature during deposition, glasses with a wide range of density and molecular orientation can be prepared from a given molecule. Here, we review recent studies that show the structure of vapor-deposited glasses can be tuned to significantly improve the external quantum efficiency and lifetime of organic light-emitting diodes (OLEDs). We highlight the ability of molecular simulations to reproduce experimentally observed structures, setting the stage for in silico design of vapor-deposited glasses in the coming decade. Finally, we identify research opportunities for improving the properties of organic semiconductors by controlling the structure of vapor-deposited glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

CHAPTER 1: Introduction. In: Organic Thermoelectric Materials

© The Royal Society of Chemistry 2020. Organic thermoelectric materials and generators are a promising field of research due to numerous attractive characteristics that suggest the ability to overcome the shortcomings of existing inorganic TE systems. This book aims to reprise some of the key directions in this field and provide some context on the key developments and opportunities that remain to be explored. Therefore, to facilitate comprehension of the book, this introduction chapter will present a brief overview of essential topics spanning the fields of chemistry, materials science, engineering, and physics, including a brief historical overview of organic TE materials. TE measurement techniques, including carrier-energy and thermal transport in organic TE systems, will also be briefly discussed, as they are relevant to understanding what challenges remain in understanding and optimizing the performance of these organic TE materials.

Choi, J↗
NASA NTRS2010

Isotopic Fractionation in Primitive Material: Quantifying the Contribution of Interstellar Chemistry

Anomalously fractionated isotopic material is found in many primitive Solar System objects, such as meteorites and comets. It is thought, in some cases, to trace interstellar matter that was incorporated into the Solar Nebula without undergoing significant processing. We will present the results of models of the nitrogen, oxygen, and carbon fractionation chemistry in dense molecular clouds, particularly in cores where substantial freeze-out of molecules on to dust has occurred. The range of fractionation ratios expected in different interstellar molecules will be discussed and compared to the ratios measured in molecular clouds, comets and meteoritic material. These models make several predictions that can be tested in the near future by molecular line observations, particularly with ALMA.

Charnley, Steven↗
DOE OSTI2020

Fluorination and reduction of CaCrO 3 by topochemical methods

Topochemical reactions between CaCrO 3 and polyvinylidene difluoride yield the new fluorinated phase CaCrO 2.5 F 0.5 , which was characterized by powder synchrotron X-ray diffraction, X-ray photoemission spectroscopy, and magnetic susceptibility measurements. The reaction proceeds via reduced oxide intermediates, CaCrO 2.67 and CaCrO 2.5 , in which CrO 6 octahedral and CrO 4 tetrahedral layers are stacked in a different manner along the c axis of CaCrO 3 . These two intermediate phases can be selectively synthesized by the carbothermal reduction with g-C 3 N 4. Both CaCrO 3 and CaCrO 2.5 F 0.5 adopt the same orthorhombic space group, Pbnm ; however, the fluorinated phase has decreased Cr–O–Cr bond angles as compared to the parent compound in both the ab plane and along the c -direction, which indicates an increased orthorhombic distortion due to the fluorination. Overall, while the oxygen vacancies are ordered in both intermediate phases, CaCrO 2.67 and CaCrO 2.5 , a site preference for fluorine in the oxyfluoride phase cannot be confirmed. CaCrO 3 and CaCrO 2.5 F 0.5 undergo antiferromagnetic phase transitions involving spin canting, where the fluorination causes the transition temperature to increase from 90 K to 110 K, as a result of the competition between the increased octahedral tilting and the enhancement of superexchange interactions involving Cr 3+ ions in the CaCrO 2.5 F 0.5 structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization

The efficient preparation of single-crystalline ionic polymers and fundamental understanding of their structure–property relationships at the molecular level remains a challenge in chemistry and materials science. Herein, we observe the single-crystal structure of a highly ordered polycationic polymer (polyelectrolyte) and its proton conductivity. The polyelectrolyte single crystals can be prepared on a gram-scale in quantitative yield, by taking advantage of an ultraviolet/sunlight-induced topochemical polymerization, from a tricationic monomer—a self-complementary building block possessing a preorganized conformation. A single-crystal-to-single-crystal photopolymerization was revealed unambiguously by in situ single-crystal X-ray diffraction analysis, which was also employed to follow the progression of molecular structure from the monomer, to a partially polymerized intermediate, and, finally, to the polymer itself. Collinear polymer chains are held together tightly by multiple Coulombic interactions involving counterions to form two-dimensional lamellar sheets (1 nm in height) with sub-nanometer pores (5 Å). The polymer is extremely stable under 254 nm light irradiation and high temperature (above 500 K). The extraordinary mechanical strength and environmental stability—in combination with its impressive proton conductivity (~3 × 10 –4 S cm –1 )—endow the polymer with potential applications as a robust proton-conducting material. By marrying supramolecular chemistry with macromolecular science, the outcome represents a major step toward the controlled synthesis of single-crystalline polyelectrolyte materials with perfect tacticity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Solid-state rigid-rod polymer composite electrolytes with nanocrystalline lithium ion pathways

A critical challenge for next-generation lithium-based batteries lies in development of electrolytes that enable thermal safety along with use of high-energy-density electrodes. We describe molecular ionic composite (MIC) electrolytes based on an aligned liquid crystalline polymer combined with ionic liquids and concentrated Li salt. This high strength (200 MPa) and non-flammable solid electrolyte possesses outstanding Li + conductivity (1 mS cm -1 at 25 °C) and electrochemical stability (5.6 V vs Li|Li + ) while suppressing dendrite growth and exhibiting low interfacial resistance (32 Ω cm 2 ) and overpotentials (≤ 120 mV @ 1 mA cm -2 ) during Li symmetric cell cycling. A heterogeneous salt doping process modifies a locally ordered polymer-ion assembly to incorporate an inter-grain network filled with defective LiFSI & LiBF 4 nanocrystals, strongly enhancing Li + conduction. Furthermore, this modular material fabrication platform shows promise for safe and high-energy-density energy storage and conversion applications, incorporating the fast transport of ceramic-like conductors with the superior flexibility of polymer electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2020

Summary of Structural Material Modeling Development for the NEAMS Program in Fiscal Year 2020

This report summarizes work performed during Fiscal Year (FY) 2020 at Idaho National Laboratory (INL) for the U.S. Department of Energy?s Nuclear Engineering Advanced Modeling and Simulation (NEAMS) program for the Structural Materials and Chemistry Technical Area in the work package entitled "MS- 20IN050104 - Structural Materials - INL." The Structural Materials and Chemistry Technical Area is a relatively new component of the NEAMS program, and is currently focusing on developing simulation capabilities to support the deployment of nuclear energy in the areas of molten salt reactor chemistry, light water reactor (LWR) structural material degradation, and structural material behavior for advanced reactor applications. INL performed work for to advance capabilities for simulation of structural material behavior in both LWR and advanced reactor applications in the work described here.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Charge transfer driven by ultrafast spin transition in a CoFe Prussian blue analogue

Photoinduced charge-transfer is an important process in nature and technology and is responsible for the emergence of exotic functionalities, such as magnetic order for cyanide-bridged bimetallic coordination networks. Despite its broad interest and intensive developments in chemistry and material sciences, the atomic-scale description of the initial photoinduced process, which couples intermetallic charge-transfer and spin transition, has been debated for decades; it has been beyond reach due to its extreme speed. In this work we study this process in a prototype cyanide-bridged CoFe system by femtosecond X-ray and optical absorption spectroscopies, enabling the disentanglement of ultrafast electronic and structural dynamics. Our results demonstrate that it is the spin transition that occurs first on the Co site within ~50 fs, and it is this that drives the subsequent Fe-to-Co charge-transfer within ~200 fs. This study represents a step towards understanding and controlling charge-transfer-based functions using light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗