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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Co-Assembly of Carbon Nanotube Porins into Biomimetic Peptoid Membranes

Robust and cost-effective membrane-based separations are essential to solving many global crises, such as the lack of clean water. Even though the current polymer-based membranes are widely used for separations, their performance and precision can be enhanced by using a biomimetic membrane architecture that consists of highly permeable and selective channels embedded in a universal membrane matrix. Researchers have shown that artificial water and ion channels, such as carbon nanotube porins (CNTPs), embedded in lipid membranes can deliver strong separation performance. However, their applications are limited by the relative fragility and low stability of the lipid matrix. In this work, we demonstrate that CNTPs can co-assemble into two-dimension (2D) peptoid membrane nanosheets, opening up a way to produce highly programmable synthetic membranes with superior crystallinity and robustness. A combination of molecular dynamics (MD) simulations, Raman spectroscopy, X-ray diffraction (XRD), and atomic force microscopy (AFM) measurements to verify the co-assembly of CNTP and peptoids are used and show that it does not disrupt peptoid monomer packing within the membrane. In conclusion, these results provide a new option for designing affordable artificial membranes and highly robust nanoporous solids.

36 MATERIALS SCIENCE↗
DOE OSTI2017

An automated analysis workflow for optimization of force-field parameters using neutron scattering data

Graphical abstract: - Highlights: • An automated workflow to optimize force-field parameters. • Used the workflow to optimize force-field parameter for a system containing nanodiamond and tRNA. • The mechanism relies on molecular dynamics simulation and neutron scattering experimental data. • The workflow can be generalized to any other experimental and simulation techniques. - Abstract: Large-scale simulations and data analysis are often required to explain neutron scattering experiments to establish a connection between the fundamental physics at the nanoscale and data probed by neutrons. However, to perform simulations at experimental conditions it is critical to use correct force-field (FF) parameters which are unfortunately not available for most complex experimental systems. In this work, we have developed a workflow optimization technique to provide optimized FF parameters by comparing molecular dynamics (MD) to neutron scattering data. We describe the workflow in detail by using an example system consisting of tRNA and hydrophilic nanodiamonds in a deuterated water (D{sub 2}O) environment. Quasi-elastic neutron scattering (QENS) data show a faster motion of the tRNA in the presence of nanodiamond than without the ND. To compare the QENS and MD results quantitatively, a proper choice of FF parameters is necessary. We use an efficient workflow to optimize the FF parameters between the hydrophilic nanodiamond and water by comparing to the QENS data. Our results show that we can obtain accurate FF parameters by using this technique. The workflow can be generalized to other types of neutron data for FF optimization, such as vibrational spectroscopy and spin echo.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Temperature-Dependent Structural Evolution in Au 44 Ga 56 Liquid Eutectic Alloy

We report that temperature-dependent short-range structural evolution of Au 44 Ga 56 liquid eutectic alloy has been studied by in situ extended X-ray absorption fine structure (EXAFS), in situ high-energy X-ray diffraction (HEXRD) together with first-principles molecular dynamics (FPMD) simulations. It is found that the short-range structure of Au 44 Ga 56 liquid strongly inherits the local atomic packing of the AuGa compound. A short-range structural change in Ga-centered clusters is revealed by in situ EXAFS data at the Ga K-edge at about 970 K, while no such change in Au-centered clusters appears at the Au L-III-edge. The in situ HEXRD and FPMD simulations also confirm the existence of a liquid-to-liquid crossover (LLC) in the Au 44 Ga 56 liquid at a temperature range of about 1000-1100 K, mainly lying in the local structural change around Ga atoms. Indeed, the alloys quenched from the liquid phases below 1000 K and above 1100 K exhibit differences in structure and magnetic properties, which opens a possibility to fabricate new materials with different structures and properties in LLC-containing alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Highly Efficient Proton Conduction in the Metal–Organic Framework Material MFM-300(Cr)·SO 4 (H 3 O) 2

The development of materials showing rapid proton conduction with a low activation energy and stable performance over a wide temperature range is an important and challenging line of research. Here, we report confinement of sulfuric acid within porous MFM-300(Cr) to give MFM-300(Cr)·SO 4 (H 3 O) 2 , which exhibits a record-low activation energy of 0.04 eV, resulting in stable proton conductivity between 25 and 80 °C of >10 –2 S cm –1 . In situ synchrotron X-ray powder diffraction (SXPD), neutron powder diffraction (NPD), quasielastic neutron scattering (QENS), and molecular dynamics (MD) simulation reveal the pathways of proton transport and the molecular mechanism of proton diffusion within the pores. Confined sulfuric acid species together with adsorbed water molecules play a critical role in promoting the proton transfer through this robust network to afford a material in which proton conductivity is almost temperature-independent.

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

Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO 2 and HfO 2

Structure and thermodynamics of pure cubic ZrO 2 and HfO 2 were studied computationally and experimentally from their tetragonal to cubic transition temperatures (2311 and 2530 degrees C) to their melting points (2710 and 2800 degrees C). Computations were performed using automated ab initio molecular dynamics techniques. High temperature synchrotron X-ray diffraction on laser heated aerodynamically levitated samples provided experimental data on volume change during tetragonal-to-cubic phase transformation (0.55 +/- 0.09% for ZrO 2 and 0.87 +/- 0.08% for HfO 2 ), density and thermal expansion. Fusion enthalpies were measured using drop and catch calorimetry on laser heated levitated samples as 55 +/- 7 kJ/mol for ZrO 2 and 61 +/- 10 kJ/mol for HfO 2 , compared with 54 +/- 2 and 52 +/- 2 kJ/mol from computation. Volumetric thermal expansion for cubic ZrO 2 and HfO 2 are similar and reach (4 +/- 1).10 -5 /K from experiment and (5 +/- 1).10 -5 /K from computation. Finally, an agreement with experiment renders confidence in values obtained exclusively from computation: namely heat capacity of cubic HfO 2 and ZrO 2 , volume change on melting, and thermal expansion of the liquid to 3127 degrees C. Computed oxygen diffusion coefficients indicate that above 2400 degrees C pure ZrO 2 is an excellent oxygen conductor, perhaps even better than YSZ.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structural hierarchy as a key to complex phase selection in Al-Sm

Investigating the unknown structure of the complex cubic phase, previously observed to crystallize from melt-spun amorphous Al–10 at.% Sm alloy, we determine the structure in full site-occupancy detail, highlighting several critical structural features that govern the far-from-equilibrium phase selection pathway. Using an efficient genetic algorithm combining molecular dynamics, density functional theory, and x-ray diffraction, the structure is clearly identified as body-centered cubic Im¯3m (No. 229) with ~140 atoms per cubic unit cell and a lattice parameter of 1.4 nm. The complex structure is further refined to elucidate the detailed site occupancy, revealing full Sm occupancy on 6b sites and split Sm/Al occupancy on 16f sites. Based on the refined site occupancy associated with the experimentally observed phase, we term this phase ε–Al 60 Sm 11 (bcc), corresponding to the limiting situation when all 16f sites are occupied by Sm. However, it should be recognized that the range of solubility enabled by split occupancy at Sm sites is an important feature in phase selection under experimental conditions, permitting an avenue for transition with little or no chemical partitioning. Our analysis shows that the ε–Al 60 Sm 11 (bcc) exhibits a “3-6-6-1” first-shell packing around Sm centers on 16f sites, the same dominant motif exhibited by the undercooled liquid. Here, the coincident motif supports the notion that liquid/glass ordering at high undercooling may give rise to topological invariants between the noncrystalline and crystalline states that provide kinetic pathways to metastable phases that are not accessible during near-equilibrium processing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Influence of controlled disorder on the dipolar spin-ice state of Ho-based pyrochlores

Pyrochlore magnets of the form 𝑅 2 ⁢𝐵 2 ⁢O 7 , in which rare-earth ions on the 𝑅 site form a three-dimensional network of corner-sharing tetrahedra, provide a canonical setting for geometrical frustration. Ho-based pyrochlores host a dipolar spin-ice ground state, characterized by Ising moments constrained by the ice rules and elementary excitations analogous to magnetic monopoles. Here, in this work, we examine how controlled chemical disorder influences this state by introducing site mixing on the nonmagnetic 𝐵 site in two compounds. Ho 2⁢ GaSbO 7 contains only Ga 3+ /Sb 5+ charge disorder, whereas Ho 2 ⁢ScSbO 7 exhibits both charge and substantial size disorder arising from the large ionic-radius mismatch between Sc 3+ and Sb 5+ . Although both materials retain the pyrochlore structure, neutron-scattering measurements reveal a reduced correlation length for the 𝑅/𝐵-site cation ordering and enhanced local structural distortions in Ho 2 ⁢ScSbO 7 . Despite these structural differences, bulk thermodynamic measurements and magnetic diffuse scattering demonstrate that both systems exhibit the defining signatures of a dipolar spin-ice state. Low-energy inelastic neutron spectroscopy further uncovers broad magnetic excitations that develop within the dipolar spin-ice regime, a feature absent in pristine Ho pyrochlores and indicative of disorder-induced splitting of the non-Kramers ground-state doublet. Together, these results show that controlled disorder generates tunable transverse-field-driven quantum fluctuations in Ho-based pyrochlores, although the dipolar spin-ice state is remarkably robust to this disorder.

magnetic anisotropy↗
DOE OSTI2018

Bioactive Silver-Containing Compositions of Methyl Cellulose with a Natural Sorbent Zosterin: The Structure, Morphology, and Properties

The morphology, structure, and optical properties of polymeric compositions based on a natural sorbent Zosterin, methyl cellulose (MC), and a Poviargol (silver-containing preparation) are studied via atomic force microscopy (AFM), transmission electron microscopy (TEM), dynamic light scattering (DLS), and X-ray diffraction (XRD). AFM studies show substantial changes in the morphology of the surface of obtained films from granular with different grain sizes (for Zosterin and an MC/Zosterin binary system) to spongy with nanopores and submicron pores on the surface (for an MC/Zosterin/Poviargol ternary system). Silver nanoparticles with different shapes and sizes are observed by TEM in the MC/Zosterin/Poviargol ternary system against the background of the MC/Zosterin polymer matrix which has fractal-type morphology. A reflection corresponding to zero-valent silver is found by XRD in the MC/Zosterin/Poviargol ternary composition.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Double sided measurements and associated error bars for planar samples or subassemblies

Many of the high energy density (HED) experiments use targets with planar components usually in a multilayer stack as the physics package which is at the heart of the experiment. The physics package contains the sample part under study as well as other components as shown in Fig. 1, that when exposed to the laser drive applies pressure onto or shock the main component to take it to the desired state in the phase diagram. These other components may include the ablator, pusher, x-ray pre-heat shield, window or other special components. The components are usually glued together. Currently, experiments on NIF and Omega in the Dynamic Materials campaign use several platforms such as Diffraction, EOS and Strength (Ref 1-3) which all use such planar stack physics packages.

42 ENGINEERING↗
NASA NTRS1984

Crystallization of heavy metal fluoride glasses

The kinetics of crystallization of a number of fluorozirconate glasses were studied using isothermal and dynamic differential scanning calorimetry and X-ray diffraction. The addition of the fluorides LiF, NaF, AlF3, LaF3 to a base glass composition of ZrF4-BaF2 reduced the tendency to crystallize, probably by modifying the viscosity-temperature relation. ZrF4-BaF2-LaF3-AlF3-NaF glass was the most stable against devitrification and perhaps is the best composition for optical fibers with low scattering loss. Some glasses first crystallize out into metastable beta-BaZr2F10 and beta-BaZrF6 phases, which transform into the most stable alpha-phases when heated to higher temperatures. The size of the crystallites was estimated to be about 600 A from X-ray diffraction.

Bansal, Narottam P.↗
NASA NTRS1994

A Phase Locked High Speed Real-Time Interferometry System for Large Amplitude Unsteady Flows

A high speed phase locked interferometry system has been designed and developed for real-time measurements of the dynamic stall flow over a pitching airfoil. Point diffraction interferograms of incipient flow separation over a sinusoidally oscillating airfoil have been obtained at rates of up to 20 KHz and for free stream Mach numbers of 0.3 and 0.45. The images were recorded on ASA 125 and ASA 400 film using a drum camera. Special electronic timing and synchronizing circuits were developed to trigger the laser light source from the camera, and to initiate acquisition of the interferogram sequence from any desired phase angle of oscillation. The airfoil instantaneous angle of attack data provided by an optical encoder was recorded via a FIFO and in EPROM into a microcomputer. The interferograms have been analyzed using software developed in-house to get quantitative flow density and pressure distributions.

Chandrasekhara, M. S.↗
NASA NTRS2013

Macroscopic and Microstructural Aspects of the Transformation Behavior in a Polycrystalline NiTi Shape Memory Alloy

The mechanical and microstructural behavior of a polycrystalline Ni(49.9)Ti(50.1) (at.%) shape memory alloy was investigated as a function of temperature around the transformation regime. The bulk macroscopic responses, measured using ex situ tensile deformation and impulse excitation tests, were compared to the microstructural evolution captured using in situ neutron diffraction. The onset stress for inelastic deformation and dynamic Young's modulus were found to decrease with temperature, in the martensite regime, reaching a significant minimum at approximately 80 C followed by an increase in both properties, attributed to the martensite to austenite transformation. The initial decrease in material compliance during heating affected the ease with which martensite reorientation and detwinning could occur, ultimately impacting the stress for inelastic deformation prior to the start of the reverse transformation.

Benafan, Othmane↗
DOE OSTI2021

In Situ High Energy X-ray Diffraction Characterization of Phase Transformations and Mechanical Behaviors in Rapidly Solidified Titanium and Stainless Steel Alloys [Thesis]

Advanced manufacturing techniques like additive manufacturing (AM) have poised themselves to revolutionize metal manufacturing. A wide range of AM techniques are capable of manufacturing metal components with unique, complex geometries and hastening the scientific-engineering-development cycle. Metal AM relies on a layer-by-layer rapid manufacturing process to build components from the substrate up. Rapid solidification is a large departure from traditional metal manufacturing due to its complex physics. Characterization of rapid solidification is difficult, stemming from the small volumes used in AM and the fast dynamics of the process. High energy X-ray diffraction (HEXRD) is a solution to the characterization problems of rapidly solidified alloys and AM. HEXRD can probe small volumes at fast rates and provides a wide range of thermomechanical and kinetic information. This thesis presents the application of HEXRD to rapidly solidified titanium and stainless steel alloys through a series of case studies. In the first two studies, HEXRD is applied to rapidly solidified titanium and stainless steel welds. The materials are characterized for their temperature history, phase changes, kinetics, and microstructural evolution. In the next case study, HEXRD is applied to characterize phase changes in elastocaloric NiTi shape memory alloys (SMAs) under thermomechanical load. HEXRD, in conjunction with other tools, is used to explain the superior performance of the additively manufactured SMAs. In the final two case studies, HEXRD is used to measure the mechanical response of AM parts with complex geometries; namely, the octet truss lattice. Diffraction reveals a wide range of materials information about the AM microstructure including unexpected phases, texture, and mechanical response to loading. The mechanical results from HEXRD and then compared with theoretical predictions about the performance of octet truss lattices. Summarily, HEXRD is a diverse tool that is poised to address the complex characterization problems of many aspects of the additive manufacturing process.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transient X-ray Diffraction Reveals Nonequilibrium Phase Transition in Thin Films of CH 3 NH 3 PbI 3 Perovskite

Advantageous optoelectronic properties of methylammonium lead triiodide likely arise from coupling between photogenerated charge-carriers and the soft, deformable lattice. We investigate structural dynamics of MAPbI 3 films using time-resolved X-ray diffraction versus pump-probe time delay and pump intensity. During the first nanosecond, the lattice anisotropically distorts from tetragonal to cubic at excitation intensities that are insufficient to thermally induce the first-order thermodynamic phase transition at 330K. Further, the high-symmetry structure then relaxes back to the starting phase with 11 and 236-ns time constants via a different transition pathway than observed either in the first nanosecond or in previous reports for MAPbI 3 . Early-time dynamics are consistent with polaron formation and lattice strain stabilization while the slower recovery dynamics outlive radiative recombination and relates metastability. Fluence-independence of these lattice deformations in the low-power regime conveys relevance to optoelectronics including photovoltaics and highlights sustained involvement of non-equilibrium, photoinduced lattice reorganization in MAPbI 3 under functional conditions.

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

A molecular dynamics study of laser-excited gold

The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of the melting process, leading to large discrepancies between the predicted threshold energy density for complete melting, as well as the transition between heterogeneous and homogeneous melting. We make use of two-temperature classical molecular dynamics simulations utilizing three highly successful interatomic potentials and reproduce electron diffraction data presented by Mo et al. [Science 360, 1451–1455 (2018)]. We recreate the experimental electron diffraction data, employing both a constant and temperature-dependent electron–ion equilibration rate. In all cases, we are able to match time-resolved electron diffraction data, and find consistency between atomistic simulations and experiments, only by allowing laser energy to be transported away from the interaction region. This additional energy-loss pathway, which scales strongly with laser fluence, we attribute to hot electrons leaving the target on a timescale commensurate with melting.

36 MATERIALS SCIENCE↗