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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Separability of the Dirac equation in the STU black hole spacetime: Pairwise-equal charge case study

We study the separability of the Dirac equation in the background of four dimensional charged rotating asymptotically flat black hole solution of supergravity and the low energy string theory known as STU black hole. In particular, we analyze in detail the separability conditions in the pairwise equal charge STU black hole space-time. While in the latter case the minimally coupled Dirac equation is not separable, the introduction of a specific torsion term ensures the separability. The source of the torsion is the Kalb-Ramond field, which is an integral part of string theory, but further aspects of its properties and coupling to fermionic fields remain to be studied. To derive the torsion, two different approaches are used in conformally related frames, showing that the torsion is not unique. The correspondingly modified Dirac equations in the Einstein and string frames are shown to be separable. Furthermore, the massless radial and angular wave equations are examined; they show close similarity with corresponding equations for the standard Kerr background. A generalization of the Teukolsky equation for the pairwise equal case is conjectured. We also briefly analyze a technically sophisticated radial equation in the massive case.

Dirac equation↗
DOE OSTI2021

Structure and Potential–Dependent Selectivity in Redox–Metallopolymers: Electrochemically Mediated Multicomponent Metal Separations

Electro-responsive functional materials can play a critical role in selective metal recovery and recycling due to the need for molecular differentiation between transition metals in complex mixtures. Redox-active metallopolymers are a promising platform for electrochemical separations, offering versatile structural tuning and fast electron transfer. First, through a judicious selection of polymer structure between a main-chain metallopolymer (polyferrocenylsilane) and a pendant-group metallopolymer (polyvinylferrocene), charge-transfer interactions and binding strength toward competing metal ions are tuned, which as a result, dictate selectivity. For example, almost an order of magnitude increase in separation factor between chromate and meta-vanadate can be achieved, depending on polymer structure. Second, these metallopolymer electrodes exhibit potential-dependent selectivity that can even flip ion preference, based solely on electrical means—indicating a control parameter that is orthogonal to structural modifications. Finally, this work presents a framework for evaluating electrochemical separations in multicomponent ion mixtures and elucidates the underlying charge-transfer mechanisms resulting in molecular selectivity through a combination of spectroscopy and electronic structure calculations. Furthermore, the findings demonstrate the applicability of redox-metallopolymers in tailored electrochemical separations for environmental remediation, value-added metal recovery, waste recycling, and even mining processing.

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

Unique p-n Heterostructured Water-Borne Nanoparticles Exhibiting Impressive Charge-Separation Ability

The ecofriendly synthesis of organic semiconductors with heterojunctions is of interest and requires surfactants to stabilize colloidal nanoparticles (NPs) in aqueous solution. The use of conventional surfactants results in p-n heterostructured NPs, in which both p- and n-type semiconductors are phase separated and confined within a core surrounded by the surfactant shell. The performances of these devices, however, are not comparable to those of solid organic semiconductor films. Further efforts are required to understand and control the morphological structure of the nanoparticles to improve their performances. Here, by using a new class of polyethyleneglycol-based surfactant, PEG-C60, we synthesized unique p-n heterostructured water-borne NPs that comprise a p-type semiconductor core and an n-type PEG-C60 shell. We demonstrate that the morphology gives rise to charge separation superior to conventional water-borne NPs. These PEG-C60-based water-borne NPs can, thus, provide a new paradigm in the current field of water-based organic semiconductor colloids.

Water-borne nanoparticles, Water-based colloids, P↗
DOE OSTI2017

Advances in microscale separations towards nanoproteomics applications

Microscale separations (e.g., liquid chromatography or capillary electrophoresis) coupled with mass spectrometry (MS) has become the primary tool for advanced proteomics, an indispensable technology for gaining understanding of complex biological processes. While significant advances have been achieved in MS-based proteomics, the current platforms still face a significant challenge in overall sensitivity towards nanoproteomics (i.e., with less than 1 g total amount of proteins available) applications such as cellular heterogeneity in tissue pathologies. Herein, we review recent advances in microscale separation techniques and integrated sample processing systems that improve the overall sensitivity and coverage of the proteomics workflow, and their contributions towards nanoproteomics applications.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Microphase separation in thin films of lamellar forming polydisperse di-block copolymers

Despite the ubiquity of polydispersity in chain lengths of di-block copolymers, its effects on microphase separation in thin films have eluded a clear understanding. In this paper, we have studied effects of polydispersity on the microphase separation in thin films of lamellar forming di-block copolymers using self-consistent field theory (SCFT) and neutron reflectivity experiments. Di-block copolymers containing a polydisperse block of poly(glycidylmethacrylate) (PGMA) connected to a near-monodisperse block poly(2-vinyl-4,4-dimethyl-d 6 azlactone) (PVDMA-d 6 ) are considered in this work. Effects of chain length polydispersity, film thickness, substrate–monomer and monomer–monomer interactions on the microphase segregation are studied using SCFT. The theoretical study reveals that in comparison to a film created with monodisperse di-block copolymers, an increase in polydispersity tends to decrease the number of lamellar strata that can be packed in a film of given thickness. This is a direct consequence of an increase in lamellar domain spacing with an increase in polydispersity index. Furthermore, it is shown that polydispersity induces conformational asymmetry and an increase in the polydispersity index leads to an increase in the effective Kuhn segment length of the polydisperse blocks. It is shown that the conformational asymmetry effects, which are entropic in origin and of increasing importance as film thickness decreases, drive the polydisperse blocks to the middle of the films despite favorable substrate interactions. These predictions are verified by results from neutron reflectivity experiments on thin films made from moderately polydisperse PGMA-PVDMA-d 6 di-block copolymer deposited on silicon substrates. In conclusion, results from SCFT are used to predict neutron reflectivity profiles, providing a facile and robust route to obtain useful physical insights into the structure of polydisperse diblock copolymers at interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spontaneous lateral phase separation of AlInP during thin film growth and its effect on luminescence

The occurrence of spontaneous lateral phase separation during thin film growth of Al{sub x}In{sub 1−x}P by metal-organic chemical vapor deposition was investigated using a combination of transmission electron microscopy and atom probe tomography to obtain a quantitative view of this phenomenon. An anisotropic and coherent composition modulation was observed in the nearly lattice-matched films deposited below 750 °C with a quasi-linear amplification with thickness that was inversely proportional to the growth temperature. The periodicity of the modulation increased exponentially with the growth temperature. A comparison of photoluminescence from phase separated and homogenous direct band gap Al{sub x}In{sub 1−x}P deposited on metamorphic In{sub y}Ga{sub 1−y}As graded buffers showed a lowering of peak-emission energy in accordance with the atom probe compositional characterization without any degradation in luminous intensity. Additionally, indications of carrier trapping in the low band gap regions were observed even at room-temperature. While some of these results are in qualitative agreement with theoretical models of kinetic instability in unstrained alloy growth in the literature, significant discrepancies remain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Process Intensification of Distillation using a Microwick Technology to Demonstrate Separation of Propane and Propylene

Process intensification (PI) of distillation using a microchannel distillation (MCD) device successfully reduced the height of a theoretical plate (HETP) in separating propane and propylene to 1 cm, representing 10 theoretical stages. Mass transfer is enhanced by using thin wicking structures that are 0.17 mm thick in counter-flow with vapor. Liquid is segregated in the wicks by applying a siphon, which also enables the device to operate horizontally. A scalable device containing 11 wicks was operated cryogenically in total reflux. The HETP varied between 1.0 and 3.7 cm, representing a dramatic reduction over commercial structured packings and comparable to other PI approaches. Significant improvements are expected with further development. Potential application for intensified distillation processes include distributed manufacturing and difficult separations involving close boiling compounds and meeting high purity specifications. The ultimate application is isotopic enrichment, where the number of stages required is typically multiple thousands.

Distillation, Process Intensification, Microchanne↗
DOE OSTI2024

The Effect of Air Separations on Fast Pyrolysis Products for Forest Residue Feedstocks

This study investigates the intricate relationship between biomass preprocessing and pyrolysis product yields, employing the air classification technique for the treatment of loblolly pine residues with varying moisture content. A comprehensive exploration of the physicochemical properties of air-classified loblolly pine informs a sophisticated pyrolysis simulation model. Given the complex and multifaceted nature of biomass pyrolysis, operating across diverse temporal and spatial scales, a pyrolysis kinetics-based CFD–DEM simulation method is employed to predict product yields. Results showed that the elevated moisture content amplifies particle adhesiveness, necessitating augmented air velocities for effective separation, thereby influencing the efficiency of the separation process. While carbon and hydrogen contents exhibit relative stability across diverse moisture contents and blower frequencies, the oxygen content undergoes noticeable changes. For example, the oxygen contents were measured as 29.2 and 38.6 wt% in the light fraction of 30% moisture content sample at blower frequencies of 10 and 20 Hz, respectively. An intriguing finding emerges from pyrolysis simulation, indicating that a lower blower frequency in air classification moderately enhances bio-oil yield and significantly improves its quality, particularly in terms of water content. For instance, the water content in the bio-oil was about 1.5% and 10% in the heavy and light fractions, respectively from 10% moisture sample under 15 Hz blower frequency. In summary, a detailed understanding and strategic manipulation of critical material attributes in biomass through efficient fractionation techniques are imperative for advancing fast pyrolysis as a sustainable avenue for renewable energy and chemical production.

09 BIOMASS FUELS↗
DOE OSTI2015

Selectivity trend of gas separation through nanoporous graphene

By means of molecular dynamics (MD) simulations, we demonstrate that porous graphene can efficiently separate gases according to their molecular sizes. The flux sequence from the classical MD simulation is H{sub 2}>CO{sub 2}≫N{sub 2}>Ar>CH{sub 4}, which generally follows the trend in the kinetic diameters. This trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO{sub 2}/N{sub 2} mixtures further demonstrate the separation capability of nanoporous graphene. - Graphical abstract: Classical molecular dynamics simulations show the flux trend of H{sub 2}>CO{sub 2}≫N{sub 2}>Ar>CH{sub 4} for their permeation through a porous graphene, in excellent agreement with a recent experiment. - Highlights: • Classical MD simulations show the flux trend of H{sub 2}>CO{sub 2}≫N{sub 2}>Ar>CH{sub 4} for their permeation through a porous graphene. • Free energy calculations yield permeation barriers for those gases. • Selectivities for several gas pairs are estimated from the free-energy barriers and the kinetic theory of gases. • The selectivity trend is in excellent agreement with a recent experiment.

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

Stripe-like nanoscale structural phase separation in superconducting BaPb 1-x Bi x O 3

The phase diagram of BaPb 1-x Bi x O 3 exhibits a superconducting dome in the proximity of a charge density wave phase. For the superconducting compositions, the material coexists as two structural polymorphs. Here we show, via high-resolution transmission electron microscopy, that the structural dimorphism is accommodated in the form of partially disordered nanoscale stripes. Identification of the morphology of the nanoscale structural phase separation enables determination of the associated length scales, which we compare with the Ginzburg–Landau coherence length. We find that the maximum T c occurs when the superconducting coherence length matches the width of the partially disordered stripes, implying a connection between the structural phase separation and the shape of the superconducting dome.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Theoretical Insights into Covalency Driven f Element Separations

The lanthanide series, Am, and Cm are predominantly found in the trivalent oxidation state in aqueous solutions making their separation very difficult to achieve. To date, one of the mostly promising separation processes for transplutonium elements from the lanthanides is the TALSPEAK process. Though the mechanism of the TALSPEAK process is not fully understood, it has been demonstrated to provide excellent separation factors between the lanthanides and the trivalent lanthanides. Through Density Function Theory (DFT) calculations of di 2-ethylenetriamine-N,N,N',N”,N”-pentaacetic acid (DTPA), we set out to understand the structures and stabilities of the aqueous phase complexes [MIII(DTPA)-H2O]2- (M = Nd, Am) as well as the changes in Gibbs free energy for complexation in the gas phase and aqueous solution. Mulliken population analysis, Bader’s Atoms-in-Molecules (AIM) approach, and Natural Bond Orbital (NBO) analysis were then used to analyze the bonding in both molecules. The results discussed below suggest that the preference of the DTPA5- ligand for Am over Nd is mainly due to electrostatic and covalent interactions from the oxygen atoms with the nitrogen chelates provide an additional, yet small, covalent interaction. These results question the exclusive use of hard and soft acids and bases (HSAB) concepts for the design of extracting reagents and suggest that hard-soft interactions play more of a role in the separations process than previously thought.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Does the orbit-averaged theory require a scale separation between periodic orbit size and perturbation correlation length?

Using the canonical perturbation theory, we show that the orbit-averaged theory only requires a time-scale separation between equilibrium and perturbed motions and verifies the widely accepted notion that orbit averaging effects greatly reduce the microturbulent transport of energetic particles in a tokamak. Therefore, a recent claim [Hauff and Jenko, Phys. Rev. Lett. 102, 075004 (2009); Jenko et al., ibid. 107, 239502 (2011)] stating that the orbit-averaged theory requires a scale separation between equilibrium orbit size and perturbation correlation length is erroneous.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the training and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. The range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.

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

Unambiguous separation of the inverse spin Hall and anomalous Nernst effects within a ferromagnetic metal using the spin Seebeck effect

In this paper, the longitudinal spin Seebeck effect is measured on the ferromagnetic insulator Fe 3 O 4 with the ferromagnetic metal Co 0.2 Fe 0.6 B 0.2 (CoFeB) as the spin detector. By using a non-magnetic spacer material between the two materials (Ti), it is possible to decouple the two ferromagnetic materials and directly observe pure spin flow from Fe 3 O 4 into CoFeB. It is shown that in a single ferromagnetic metal, the inverse spin Hall effect (ISHE) and anomalous Nernst effect (ANE) can occur simultaneously with opposite polarity. Using this and the large difference in the coercive fields between the two magnets, it is possible to unambiguously separate the contributions of the spin Seebeck effect from the ANE and observe the degree to which each effect contributes to the total response. Finally, these experiments show conclusively that the ISHE and ANE in CoFeB are separate phenomena with different origins and can coexist in the same material with opposite response to a thermal gradient.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗