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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Anionic G•U pairs in bacterial ribosomal rRNAs

Wobble GU pairs (or G•U) occur frequently within double-stranded RNA helices interspersed between standard G=C and A-U Watson–Crick pairs. Another type of G•U pair interacting via their Watson–Crick edges has been observed in the A site of ribosome structures between a modified U34 in the tRNA anticodon triplet and G + 3 in the mRNA. In such pairs, the electronic structure of the U is changed with a negative charge on N3(U), resulting in two H-bonds between N1(G)…O4(U) and N2(G)…N3(U). Here, we report that such pairs occur in other highly conserved positions in ribosomal RNAs of bacteria in the absence of U modification. An anionic cis Watson–Crick G•G pair is also observed and well conserved in the small subunit. These pairs are observed in tightly folded regions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Here we present a classical molecular-spin dynamics (MSD) methodology that enables accurate computations of the temperature dependence of the magnetocrystalline anisotropy as well as magnetoelastic properties of magnetic materials. The nonmagnetic interactions are accounted for by a spectral neighbor analysis potential (SNAP) machine-learned interatomic potential, whereas the magnetoelastic contributions are accounted for using a combination of an extended Heisenberg Hamiltonian and a Néel pair interaction model, representing both the exchange interaction and spin-orbit-coupling effects, respectively. All magnetoelastic potential components are parameterized using a combination of first-principles and experimental data. Our framework is applied to the α phase of iron. Initial testing of our MSD model is done using a 0 K parametrization of the Néel interaction model. After this, we examine how individual Néel parameters impact the $B$ 1 and $B$ 2 magnetostrictive coefficients using a moment-independent δ sensitivity analysis. The results from this study are then used to initialize a genetic algorithm optimization which explores the Néel parameter phase space and tries to minimize the error in the B 1 and B 2 magnetostrictive coefficients in the range of 0–1200 K. Our results show that while both the 0 K and genetic algorithm optimized parametrization provide good experimental agreement for $B$ 1 and $B$ 2 , only the genetic algorithm optimized results can capture the second peak in the $B$ 1 magnetostrictive coefficient which occurs near approximately 800 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum phase transitions in long-range interacting hyperuniform spin chains in a transverse field

Hyperuniform states of matter are characterized by anomalous suppression of long-wavelength density fluctuations. While most of the interesting cases of disordered hyperuniformity are provided by complex many-body systems such as liquids or amorphous solids, classical spin chains with certain long-range interactions have been shown to demonstrate the same phenomenon. Such spin-chain systems are ideal models for exploring the effects of quantum mechanics on hyperuniformity. It is well-known that the transverse field Ising model shows a quantum phase transition (QPT) at zero temperature. Under the quantum effects of a transverse magnetic field, classical hyperuniform spin chains are expected to lose their hyperuniformity. High-precision simulations of these cases are complicated because of the presence of highly nontrivial long-range interactions. We perform an extensive analysis of these systems using density matrix renormalization group simulations to study the possibilities of phase transitions and the mechanism by which they lose hyperuniformity. Even for a spin chain of length 30, we see discontinuous changes in properties like the “τ order metric” of the ground state, the measure of hyperuniformity, and the second cumulant of the total magnetization along the x-direction, all suggestive of first-order QPTs. An interesting feature of the phase transitions in these disordered hyperuniform spin chains is that, depending on the parameter values, the presence of a transverse magnetic field may lead remarkably to an increase in the order of the ground state as measured by the “τ order metric,” even if hyperuniformity is lost. Therefore, it would be possible to design materials to target specific novel quantum behaviors in the presence of a transverse magnetic field. Our numerical investigations suggest that these spin chains can show no more than two QPTs. We further analyze the long-range interacting spin chains via the Jordan-Wigner mapping onto a system of spinless fermions, showing that under the pairwise-interaction approximation and a mean-field treatment, there can be at most two quantum phase transitions. Here, based on these numerical and theoretical explorations, we conjecture that for spin chains with long-range pair interactions that have convergent cosine transforms, there can be a maximum of two quantum phase transitions at zero temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Scanning Josephson spectroscopy on the atomic scale

The Josephson effect provides a direct method to probe the strength of the pairing interaction in superconductors. By measuring the phase fluctuating Josephson current between a superconducting tip of a scanning tunneling microscope and a BCS superconductor with isolated magnetic adatoms on its surface, we demonstrate that the spatial variation of the pairing order parameter can be characterized on the atomic scale. This system provides an example where the local pairing potential suppression is not directly reflected in the spectra measured via quasiparticle tunneling. Spectroscopy with such superconducting tips also shows signatures of previously unexplored Andreev processes through individual impurity-bound Shiba states. Furthermore, the atomic resolution achieved here establishes scanning Josephson spectroscopy as a promising technique for the study of novel superconducting phases.

Andreev reflection↗
DOE OSTI2024

Colloidal Stability of PFSA-Ionomer Dispersions. Part I. Single-Ion Electrostatic Interaction Potential Energies

Charged colloidal particles neutralized by a single counterion are increasingly important for many emerging technologies. Attention here is paid specifically to hydrogen fuel cells and water electrolyzers whose catalyst layers are manufactured from a perfluorinated sulfonic acid polymer (PFSA) suspended in aqueous/alcohol solutions. Partially dissolved PFSA aggregates, known collectively as ionomers, are stabilized by the electrostatic repulsion of overlapping diffuse double layers consisting of only protons dissociated from the suspended polymer. We denote such double layers containing no added electrolyte as "single ion". Size-distribution predictions build upon interparticle interaction potential energies from the Derjaguin-Landau-Verwey-Overbeek (DLVO) formalism. However, when only a single counterion is present in solution, classical DLVO electrostatic potential energies no longer apply. Accordingly, here a new formulation is proposed to describe how single-counterion diffuse double layers interact in colloidal suspensions. Part II (Srivastav, H.; Weber, A. Z.; Radke, C. J. Langmuir 2024 DOI: 10.1021/acs.langmuir.3c03904) of this contribution uses the new single-ion interaction energies to predict aggregated size distributions and the resulting solution pH of PFSA in mixtures of n-propanol and water. A single-counterion diffuse layer cannot reach an electrically neutral concentration far from a charged particle. Consequently, nowhere in the dispersion is the solvent neutral, and the diffuse layer emanating from one particle always experiences the presence of other particles (or walls). Thus, in addition to an intervening interparticle repulsive force, a backside osmotic force is always present. With this new construction, we establish that single-ion repulsive pair interaction energies are much larger than those of classical DLVO electrostatic potentials. The proposed single-ion electrostatic pair potential governs dramatic new dispersion behavior, including dispersions that are stable at a low volume fraction but unstable at a high volume fraction and finite volume-fraction dispersions that are unstable with fine particles but stable with coarse particles. Finally, the proposed single-counterion electrostatic pair potential provides a general expression for predicting colloidal behavior for any charged particle dispersion in ionizing solvents with no added electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Helium-4 gravitational form factors: Exchange currents

We evaluate the leading exchange corrections to the helium-4 gravitational form factors (GFFs) to momenta of the order of the nucleon mass. We use both the K-harmonic method with simple pair nucleon potential, and a Jastrow trial function using the Argonne 𝑣 14 potential, to evaluate the helium-4 GFFs. The exchange current contributions include the pair interaction, plus the seagull and the pion exchange interactions, modulo the recoil corrections. To estimate the off-shellness of the pion nucleon coupling in this momenta range, we discuss the results using either the pseudoscalar (PS) or pseudovector (PV) pion-nucleon couplings. When the PV coupling is used, the pair diagram contribution is higher order in the nonrelativistic expansion. The results for the helium-4 A-GFF are comparable to those given by the impulse approximation, especially for the PS coupling using both the K-harmonic method and variational method. The exchange current contributions with the PS coupling for the charge form factor of helium-4, yield better agreement with the existing data over a broad range of momenta, especially when the Argonne 𝑣 14 potential including the D-wave admixture is used.

A ≤ 5↗
DOE OSTI2020

Anisotropic superconductivity mediated by ferroelectric fluctuations in cubic systems with spin-orbit coupling

Motivated by the experimental observation that superconductivity in bulk doped SrTiO 3 is enhanced as a putative ferroelectric quantum critical point (FE-QCP) is approached, we study the pairing instability of a cubic system in which electrons exchange low-energy ferroelectric fluctuations. Instead of the gradient coupling to the lattice distortion associated with ferroelectricity, we consider direct coupling between the electrons and the bosonic ferroelectric field that appears in the presence of spin-orbit coupling. Working in the weak-coupling regime, we find that the pairing interaction is dominated by the soft transverse optical (TO) mode, resulting in a Tc enhancement upon approaching the FE-QCP. Focusing on even-parity states, we find that although the s-wave state always wins, states with higher Cooper-pair angular momentum become close competitors as the TO mode softens. We show that the cubic anisotropy of the FE fluctuations mixes the s-wave and g-wave states, resulting in a characteristic anisotropy of the gap function. Here, the gap anisotropy behaves nonmonotonically as the FE-QCP is approached: upon decreasing the TO mode frequency, the gap anisotropy first changes sign and then increases in magnitude. We discuss the possible applications of our results to the superconducting state of SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

The frequency of enhanced star formation in interacting and isolated galaxies

To probe the sensitivity of the star formation rate and extent in galaxies to gravitational encounters, ground based near and mid-infrared and IRAS far-infrared measurements of complete samples of isolated and interacting pairs of galaxies were obtained. The observed infrared properties of the isolated galaxies are used to gauge the magnitude of star formation in galaxies free from external influences, and to define the relationships between morphological type and infrared luminosity. These properties were contrasted with those of the interacting sample to examine the extent to which interactions can enhance or alter the nature of star formation. The mechanisms by which interactions influence activity such as star formation are investigated through correlations of the infrared characteristics with radio and optical measurements, and with morphological and physical parameters such as galaxy types, separations, encounter velocities and interaction types. Limits to the physical extent of the star formation are obtained by comparing the large aperture measurements of IRAS with the small aperture ground based photometry.

Cutri, Roc M.↗
NASA NTRS1993

Imaging of the Wolf-Rayet galaxy He 2-10

We present B, V, and emission-line CCD images of the Wolf-Rayet galaxy He 2-10. The broad band images reveal the galaxy to consist of two starburst regions at the center of an elliptical stellar envelope about 10 times their size, with a major axis diameter of approximately 3.8 kpc. Previous imaging detected only the starburst regions, leading to the erroneous description of the object as an interacting pair. Morphologically, He 2-10 resembles the majority of blue compact dwarf galaxies (BCDGs), some of which also show Wolf-Rayet features in their spectra. The lack of nearby neighbors to He 2-10 suggests that its star formation is proceeding stochastically, rather than as the result of interaction, and its morphological similarity to other BCDGs suggests that all such galaxies may pass through a Wolf-Rayet phase. The similarity of the outer regions of He 2-10 and other BCDGs to normal dwarf ellipticals also supports models in which the former evolve into the latter.

Corbin, Michael R.↗
DOE OSTI2017

Phase diagram of boron carbide with variable carbon composition

Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the threefold axis. In the high-carbon limit, one or two carbon atoms can replace boron atoms on the icosahedra while the chains are primarily of type C-B-C. We fit an interatomic pair interaction model to density-functional-theory total energies to investigate the substitutional carbon disorder. Monte Carlo simulations with sampling improved by replica exchange and augmented by two-dimensional multiple histogram analysis predict three phases. The low-temperature, high-carbon-composition monoclinic Cm structure disorders through a pair of phase transitions, first via an Ising-like transition to a monoclinic centrosymmetric state with space group C2/m, then via a first-order three-state Potts-like transition to the experimentally observed rhombohedral R$\bar3$ m symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Skyrmion–skyrmion interaction in a magnetic film

Interaction of two skyrmions stabilized by the ferromagnetic exchange, Dzyaloshinskii–Moriya interaction (DMI), and external magnetic field has been studied numerically on a 2D lattice of size large compared to the separation, d, between the skyrmions. We show that two skyrmions of the same chirality (determined by the symmetry of the crystal) repel. In accordance with earlier analytical results, their long-range pair interaction falls out with the separation as exp(-d/δ H ), where δ H is the magnetic screening length, independent of the DMI. The prefactor in this expression depends on the DMI that drives the repulsion. The latter results in the spiral motion of the two skyrmions around each other, with the separation between them growing logarithmically with time. When two skyrmions of the total topological charge Q = 2 are pushed close to each other, the discreteness of the atomic lattice makes them collapse into one skyrmion of charge Q = 1 below a critical separation. Experiment is proposed that would allow one to measure the interaction between two skyrmions by holding them in positions with two magnetic tips. Our findings should be of value for designing topologically protected magnetic memory based upon skyrmions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Semiconductor surface sublimation energies and atom-atom interactions

The energy required to remove an atom from semiconductor surfaces is calculated using a Green's-function approach. Contrary to intuition, it is found that, in some cases, less energy is needed to remove an atom from the nearly full surface than from a nearly empty surface. The results are explained in terms of the relative energies of anion and cation dangling bonds, and the charge transfers between them. The deducted effective pair-interaction energies and their effects on surface morphology and growth perfection are discussed.

Krishnamurthy, Srinivasan↗
DOE OSTI2020

Molecular Dynamics Simulation of Atomic Interactions in the Vancomycin Binding Site

Vancomycin is a glycopeptide antibiotic produced by Amycolaptopsis orientalis used to treat serious infections by Grampositive pathogens including methicillin-resistant Staphylococcus aureus. Vancomycin inhibits cell wall biosynthesis by targeting lipid II, which is the membrane-bound peptidoglycan precursor. The heptapeptide aglycon structure of vancomycin binds to the D-Ala-D-Ala of the pentapeptide stem structure in lipid II. The third residue of vancomycin aglycon is asparagine, which is not directly involved in the dipeptide binding. Nonetheless, asparagine plays a crucial role in substrate recognition, as the vancomycin analogue with asparagine substituted by aspartic acid (V D ) shows a reduction in antibacterial activities. To characterize the function of asparagine, binding of vancomycin and its aspartic-acid-substituted analogue V D to L-Lys-D-Ala-D-Ala and L-Lys-D-Ala-D-Lac was investigated using molecular dynamic simulations. Binding interactions were analyzed using root-mean-square deviation (RMSD), two-dimensional (2D) contour plots, hydrogen bond analysis, and free energy calculations of the complexes. The analysis shows that the aspartate substitution introduced a negative charge to the binding cleft of V D , which altered the aglycon conformation that minimized the repulsive lone pair interaction in the binding of a depsipeptide. Our findings provide new insight for the development of novel glycopeptide antibiotics against the emerging vancomycin-resistant pathogens by chemical modification at the third residue in vancomycin to improve its binding affinity to the D-Ala-D-Lac-terminated peptidoglycan in lipid II found in vancomycin-resistant enterococci and vancomycinresistant S. aureus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Exact isovector pairing in a shell-model framework: Role of proton-neutron correlations in isobaric analog states

Here, we utilize a nuclear shell model Hamiltonian with only two adjustable parameters to generate, for the first time, exact solutions for pairing correlations for light to medium-mass nuclei, including the challenging proton-neutron pairs, while also identifying the primary physics involved. In addition to single-particle energy and Coulomb potential terms, the shell model Hamiltonian consists of an isovector T = 1 pairing interaction and an average proton-neutron isoscalar T = 0 interaction, where the T = 0 term describes the average interaction between nonpaired protons and neutrons. This Hamiltonian is exactly solvable, where, utilizing three to seven single-particle energy levels, we reproduce experimental data for 0 + state energies for isotopes with mass A = 10 through A = 62 exceptionally well including isotopes from He to Ge. Additionally, we isolate effects due to like-particle and proton-neutron pairing, provide estimates for the total and proton-neutron pairing gaps, and reproduce N (neutron) = Z (proton) irregularity. These results provide a further understanding for the key role of proton-neutron pairing correlations in nuclei, which is especially important for waiting-point nuclei on the $\mathcal{rp}$ path of nucleosynthesis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Thermodynamic analysis of hydrogel swelling in aqueous sodium chloride solutions

Here, a comprehensive thermodynamic model is presented for swelling and salt partitioning of poly (n-isopropyl acrylamide) hydrogels in aqueous sodium chloride (NaCl) solutions at 298 K. Together with a Helmholtz energy expression for network elastic energy, a modified electrolyte Nonradom Two-Liquid activity coefficient model is used to represent both the long-range electrostatic interactions and the short-range van der Waals interactions present in the gel phase. The model parameters include one network parameter per hydrogel system plus two binary parameters per interaction pair in the polymer–solvent-salt systems. With semiquantitave agreement with experimental data for both hydrogel swelling and salt partitioning up to salt saturation, the analysis suggests the ion hydration between NaCl and water is the root cause for hydrogel deswelling in aqueous NaCl solution at high NaCl concentrations, i.e., NaCl weight fraction >0.03. On the other hand, the strong repulsive interaction between NaCl and hydrogel polymer is the dominant factor for salt partitioning.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Passive and active control of jet turbulence

Techniques for controlling the generation, growth, and interactions of large coherent structures in turbulent flows are discussed, reviewing the results of recent experimental investigations. The fundamental principles of active and passive coherent-structure manipulation are outlined; the effects of geometric modification are examined for the case of an elliptic jet; and particular attention is given to passive control via self-excitation, turbulence and noise suppression, control of pairing interaction via two-frequency excitation, and unsteady boundary-layer separation in wall jets. Diagrams and graphs of typical results are provided.

Fazle Hussain, A. K. M.↗
DOE OSTI2022

Coupled electronic and magnetic excitations in the cuprates and their role in the superconducting transition

The formation of Cooper pairs, a bound state of two electrons of opposite spin and momenta by exchange of a phonon, is a defining feature of conventional superconductivity. In the cuprate high temperature superconductors, even though the superconducting state also consists of Cooper pairs, the pairing mechanism remains intensely debated. Here, we investigate superconducting pairing in the Bi 2 Sr 2 CaCu 2 O 8+δ (Bi2212) cuprate by employing spectral functions obtained from angle-resolved photoemission as input to the Bethe-Salpeter equation. Assuming Cooper pairing is driven by spin fluctuations, we construct the spin-fluctuation-mediated pairing interaction and use it to compute the eigenfunctions and eigenvalues of the Bethe-Salpeter equation for multiple Bi2212 samples. The leading d-wave eigenvalue increases as the temperature is decreased toward $T_c$, reaching a value of approximately 1 at the $T_c$ corresponding to each doping value. This suggests that spin fluctuations can approximately account for $T_c$ and mediate pairing in the cuprate superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magic Gap Ratio for Optimally Robust Fermionic Condensation and Its Implications for High- $T_c$ Superconductivity

Bardeen-Schrieffer-Cooper (BCS) and Bose-Einstein condensation (BEC) occur at opposite limits of a continuum of pairing interaction strength between fermions. A crossover between these limits is readily observed in a cold atomic Fermi gas. Whether it occurs in other systems such as the high temperature superconducting cuprates has remained an open question. We uncover here unambiguous evidence for a BCS-BEC crossover in the cuprates by identifying a universal magic gap ratio 2Δ/k B T c ≈ 6.5 (where Δ is the pairing gap and T c is the transition temperature) at which paired fermion condensates become optimally robust. At this gap ratio, corresponding to the unitary point in a cold atomic Fermi gas, the measured condensate fraction N0 and the height of the jump δγ(T c ) in the coefficient γ of the fermionic specific heat at T c are strongly peaked. In the cuprates, δγ(T c ) is peaked at this gap ratio when Δ corresponds to the antinodal spectroscopic gap, thus reinforcing its interpretation as the pairing gap. We find the peak in δγ(T c ) also to coincide with a normal state maximum in γ, which is indicative of a pairing fluctuation pseudogap above T c .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗