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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 OSTI2020

Polyelectrolyte Surface Diffusion in a Nanoslit Geometry

The surface diffusion of poly-l-lysine (PLL) in a planar nanoslit was studied using convex lens-induced confinement (CLiC) single-molecule tracking microscopy. Here, three surface chemistries were employed to understand the interplay of electrostatic and short-range interactions: an amine-functionalized silica surface, an oligo(ethylene oxide) (OEG)-modified surface, and a 1:1 mixture of the two ligands. Effective surface diffusion coefficients increased rapidly with slit height until saturating for slit heights <30 nm. While diffusion at a semi-infinite interface was significantly faster for OEG surfaces, the diffusion coefficient increased most rapidly with slit height for amine-functionalized surfaces, resulting in surface diffusion within very thin slits being nearly independent of surface chemistry. Intermittent random walks were simulated within a planar slit geometry, using experimentally measured parameters obtained from diffusion at a single interface to account for the characteristic short-range interactions between PLL and each surface chemistry, and were in good agreement with experimental measurements.

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

Scalar and vector perturbations in a universe with discrete and continuous matter sources

We study a universe filled with dust-like matter in the form of discrete inhomogeneities (e.g., galaxies and their groups and clusters) and two sets of perfect fluids with linear and nonlinear equations of state, respectively. The background spacetime geometry is defined by the FLRW metric. In the weak gravitational field limit, we develop the first-order scalar and vector cosmological perturbation theory. Our approach works at all cosmological scales (i.e. sub-horizon and super-horizon ones) and incorporates linear and nonlinear effects with respect to energy density fluctuations. We demonstrate that the scalar perturbation (i.e. the gravitational potential) as well as the vector perturbation can be split into individual contributions from each matter source. Each of these contributions satisfies its own equation. The velocity-independent parts of the individual gravitational potentials are characterized by a finite time-dependent Yukawa interaction range being the same for each individual contribution. We also obtain the exact form of the gravitational potential and vector perturbation related to the discrete matter sources. The self-consistency of our approach is thoroughly checked. The derived equations can form the theoretical basis for numerical simulations for a wide class of cosmological models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Photoinduced ultrafast charge-order melting: Charge-order inversion and nonthermal effects

The effect of photoexcitation is studied for a system with checkerboard charge order induced by displacements of ligands around a metal site. The motion of the ligands is treated classically and the electronic charges are simplified to two-level molecular bond charges. The calculations are done for a checkerboard charge-ordered system with about 100 000 ligand oscillators coupled to a fixed-temperature bath. The initial photoexcitation is followed by a rapid decrease in the charge-order parameter within 50–100 femtoseconds while leaving the correlation length almost unchanged. Depending on the fluence, a complete melting of the charge order occurs in less than a picosecond. While for low fluences, the system returns to its original state, for full melting, it recovers to its broken-symmetry state leading to an inversion of the charge order. For small long-range interactions, recovery can be slow due to domain formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

In-Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions Above and Below Saturation with Respect to Gibbsite

Aluminum hydroxide (Al(OH)3, gibbsite) dissolution and precipitation processes in alkaline environments play a commanding role in aluminum refining and nuclear waste processing, yet mechanistic aspects underlying sluggish kinetics during crystallization have remained obscured due to a lack of in situ probes capable of isolating incipient ion pairs. At a molecular level Al is cycling between tetrahedral (Td) coordination in solution to octahedral (Oh) in the solid. We explored dissolution of Al(OH)3 that prepared variably saturated aluminate (Al(OH)4 -)-containing solutions under alkaline conditions (pH > 13) with in-situ 27Al magic angle spinning (MAS)-nuclear magnetic resonance (NMR) spectroscopy, and interrogated the results with ab initio molecular dynamics (AIMD) simulations complemented with chemical shift calculations based on high level theory. The collective results highlight the overall stability of the solvation structure for Td Al in the Al(OH)4 - oxyanion as a function of both temperature and Al concentration. The observed chemical shift did not change significantly even when the Al concentration in solution became supersaturated upon cooling and limited precipitation of the octahedral Al(OH)3 phase occurred. However, subtle changes in Al(OH)4 - speciation correlated with the dissolution/precipitation reaction were found. AIMDinformed chemical shift calculations indicate that measurable perturbations should begin when the Al(OH)4 -?Na+ distance is less than 6 Å, increasing dramatically at shorter distances, coinciding with appreciable changes to the electrostatic interaction and reorganization of the Al(OH)4 - solvation shell. The integrated findings thus suggest that, at conditions incipient to and concurrent with gibbsite crystallization, nominally expected contact ion pairs are insignificant and instead medium-range (4 – 6 Å) solvent-separated Al(OH)4 -?Na+ pairs predominate. Moreover, the fact that these medium-range interactions bear directly on resulting gibbsite characteristics was demonstrated by detailed microscopic and X-ray diffraction analysis, and by progressive changes in the FWHM of the Oh resonance, as measured by in-situ NMR. Sluggish gibbsite crystallization may arise from the activation energy associated with disrupting this robust medium-range ion pair interaction.

Graham, Trenton R.↗
DOE OSTI2017

Structural Emergence in Particle Dispersions

Particle dispersions, such as pigment-based inks, comprise weakly bound, milled nanoparticles. The properties of these pigments depend on both their chemical composition and a rather complex structural hierarchy which emerges from these dispersions. The emergence of structure under semidilute conditions is related to the structure of the dilute particles, the particle spacing (mesh size), processing history, and the interaction potential. Kinetic simulations could predict such emergence using these input parameters. In this paper, organic pigments are studied as an example of the importance of emergent structure to predict properties such as brilliance and opacity. Organic pigments are used to impart color to commercial inks, plastics, coatings, and cosmetics. In many cases, dilute pigments are mass fractal structures consisting of aggregated nanoparticles held together by weak van der Waals forces. In water, surfactant is added to create a pigment dispersion (an ink). The final properties of a pigment emerge from a complex interplay between aggregation and dispersion of aggregates as a function of concentration. Samples of the organic pigment yellow 14, PY14, were milled to four primary particle sizes to study the effect on structural emergence. The interaction between surfactant-stabilized PY14 aggregates in an aqueous medium was quantified by the second virial coefficient, A 2 , which reflects long-range interactions. The degree of aggregation is associated with short-range attractive interactions between primary particles. In this series of pigments, the degree of aggregation increases dramatically with reduction in primary particle size. Concurrently, the second-order virial coefficient, A 2 , increases reflecting stronger long-range repulsive interactions with particle size. Structural emergence can be understood through the percolation concentration and the filler mesh size. A 2 is translated into a repulsive interaction potential for use in dissipative particle dynamics simulations to enable predictive modeling. Furthermore, this description of the interactions between dispersed pigment aggregates allows for a more scientific and predictive approach to understand structural emergence.

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

Solids between the mechanical extremes of order and disorder

For over a century, physicists have described real solids in terms of perturbations about perfect crystalline order. Such an approach takes us only so far: a glass, another ubiquitous form of rigid matter, cannot be described in any meaningful sense as a defected crystal. Is there an opposite extreme to a crystal—a solid with complete disorder—that forms an alternative starting point for understanding real materials? Here, we argue that the solid comprising particles with finite-ranged interactions at the jamming transition constitutes such a limit. It has been shown that the physics associated with this transition can be extended to interactions that are long ranged. We demonstrate that jamming physics is not restricted to amorphous systems, but dominates the behaviour of solids with surprisingly high order. Just as the free-electron and tight-binding models represent two idealized cases from which to understand electronic structure, we identify two extreme limits of mechanical behaviour. Thus, the physics of jamming can be set side by side with the physics of crystals to provide an organizing structure for understanding the mechanical properties of solids over the entire spectrum of disorder.

Order↗
DOE OSTI2021

Critical phenomena of the layered ferrimagnet Mn 3 Si 2 Te 6 following proton irradiation

The critical phenomena and magnetic entropy of the quasi-2D ferrimagnetic crystal, Mn 3 Si 2 Te 6 (MST), is analyzed along the easy axis (H || ab) as a function of proton irradiance. The critical exponents β and γ do not fall into any particular universality class upon proton irradiation. However, for pristine and irradiated samples, the critical exponents lie closer to mean field-like interactions; therefore, long-range interactions are presumed to be sustained in MST. The effective spatial dimensionality reveals that MST remains at d =3 under proton irradiation, whereas spin dimensionality transitions from an initial n =1 to n =2 and n =3 for 1 × 10 15 and 5 × 10 15 H + /cm 2 , indicating XY and Heisenberg interactions, respectively. The spin correlation function reveals an increase in magnetic correlations at 5 × 10 15 H + /cm 2 . Maximum change in magnetic entropy at 3 T is the largest for 5 × 10 15 H + /cm 2 at 2.45 J/kg K, in comparison to 1.60 J/kg K for pristine MST. These results intriguingly align with previous findings on MST where magnetization increased by ~50% at 5 × 10 15 H + /cm 2 , in comparison to its pristine counterpart [Martinez et al., Appl. Phys. Lett. 116, 172404 (2020)]. Magnetic entropy derived from heat capacity analysis shows no large deviations across the proton irradiated samples suggesting that the antiferromagnetic (AFM) coupling between the Mn sites is stable even after proton irradiation. This implies that magnetization is enhanced through a strengthening of the super-exchange interaction between Mn atoms mediated through Te rather than a weakening of the AFM component.

2D materials↗
DOE OSTI2021

Quantum magnetism on small-world networks

While classical spin systems in random networks have been intensively studied, much less is known about quantum magnets in random graphs. In this work, we investigate interacting quantum spins on small-world networks, building on mean-field theory and extensive quantum Monte Carlo simulations. Starting from one-dimensional (1D) rings, we consider two situations: All-to-all interacting and long-range interactions randomly added. The effective infinite dimension of the lattice leads to a magnetic ordering at finite temperature Tc with mean-field criticality. Nevertheless, in contrast to the classical case, we find two distinct power-law behaviors for Tc versus the average strength of the extra couplings. This is controlled by a competition between a characteristic length scale of the random graph and the thermal correlation length of the underlying 1D system, thus challenging mean-field theories. We also investigate the fate of a gapped 1D spin chain against the small-world effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Magnetic order and interactions in ferrimagnetic Mn 3 Si 2 Te 6

The magnetism in Mn 3 Si 2 Te 6 has been investigated using thermodynamic measurements, first principles calculations, neutron diffraction and diffuse neutron scattering on single crystals. These data con rm that Mn3Si2Te6 is a ferrimagnet below T C 78 K. The magnetism is anisotropic, with magnetization and neutron diffraction demonstrating that the moments lie within the basal plane of the trigonal structure. The saturation magnetization of 1.6 B/Mn at 5K originates from the different multiplicities of the two antiferromagnetically-aligned Mn sites. First principles calculations reveal antiferromagnetic exchange for the three nearest Mn-Mn pairs, which leads to a competition between the ferrimagnetic ground state and three other magnetic configurations. The ferrimagnetic state results from the energy associated with the third-nearest neighbor interaction, and thus long- range interactions are essential for the observed behavior. Di use magnetic scattering is observed around the 002 Bragg reflection at 120 K, which indicates the presence of strong spin correlations well above T C . These are promoted by the competing ground states that result in a relative suppression of T C , and may be associated with a small ferromagnetic component that produces anisotropic magnetism below ≈ 330 K.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural and dynamic changes associated with beneficial engineered single-amino-acid deletion mutations in enhanced green fluorescent protein

The beneficial engineered single-amino-acid deletion variants EGFP{sup D190Δ} and EGFP{sup A227Δ} have been studied. Single-amino-acid deletions are a common part of the natural evolutionary landscape but are rarely sampled during protein engineering owing to limited and prejudiced molecular understanding of mutations that shorten the protein backbone. Single-amino-acid deletion variants of enhanced green fluorescent protein (EGFP) have been identified by directed evolution with the beneficial effect of imparting increased cellular fluorescence. Biophysical characterization revealed that increased functional protein production and not changes to the fluorescence parameters was the mechanism that was likely to be responsible. The structure EGFP{sup D190Δ} containing a deletion within a loop revealed propagated changes only after the deleted residue. The structure of EGFP{sup A227Δ} revealed that a ‘flipping’ mechanism was used to adjust for residue deletion at the end of a β-strand, with amino acids C-terminal to the deletion site repositioning to take the place of the deleted amino acid. In both variants new networks of short-range and long-range interactions are generated while maintaining the integrity of the hydrophobic core. Both deletion variants also displayed significant local and long-range changes in dynamics, as evident by changes in B factors compared with EGFP. Rather than being detrimental, deletion mutations can introduce beneficial structural effects through altering core protein properties, folding and dynamics, as well as function.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Production of dark-matter bound states in the early universe by three-body recombination

The small-scale structure problems of the universe can be solved by self-interacting dark matter that becomes strongly interacting at low energy. A particularly predictive model for the self-interactions is resonant short-range interactions with an S-wave scattering length that is much larger than the range. The velocity dependence of the cross section in such a model provides an excellent fit to self-interaction cross sections inferred from dark-matter halos of galaxies and clusters of galaxies if the dark-matter mass is about 19 GeV and the scattering length is about 17 fm. Such a model makes definite predictions for the few-body physics of weakly bound clusters of the dark-matter particles. The formation of the two-body bound cluster is a bottleneck for the formation of larger bound clusters. We calculate the production of two-body bound clusters by three-body recombination in the early universe under the assumption that the dark matter particles are identical bosons, which is the most favorable case. If the dark-matter mass is 19 GeV and the scattering length is 17 fm, the fraction of dark matter in the form of two-body bound clusters can increase by as much as 4 orders of magnitude when the dark-matter temperature falls below the binding energy, but its present value remains less than 10 -6 . The present fraction can be increased to as large as 10 -3 by relaxing the constraints from small-scale structure and decreasing the mass of the dark matter particle.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗