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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Lack of Evidence for Prenucleation Aggregate Formation in Lysozyme Crystal Growth Solutions

There have been numerous claims of large concentrations of prenucleation aggregates in supersaturated as well as undersaturated lysozyme solutions at high salt concentrations. The presence of these aggregates was derived from measurements of the light or neutron scattering intensity, ultracentrifugation and dialysis behavior, as well as over-simplified crystal growth kinetics considerations. In all these interpretations it has been assumed that lysozyme solutions are either ideal or that protein interactions are independent of salt concentration. Contrary to these presumptions, our static and dynamic light scattering experiments provide evidence that lysozyme forms highly non-ideal, strongly interacting solutions. At low salt concentrations, the scattering intensities fall well below the values expected for an ideal, monomeric solution at the same protein concentration, while diffusivities increase with increasing protein concentration. Upon increase in salt concentration, these trends are eventually reversed. This enhancement in scattering intensity and decrease in diffusivity was widely interpreted as sign of aggregate formation. Yet, a quantitative interpretation of the scattering behavior over the whole salt concentration range can only be given in terms of a transition from net repulsion to net attraction between lysozyme monomers. Increased salt screening of the electrostatic repulsion among the protein macro-ions, together with attractive protein interactions, such as van der Waals, hydrophobic and hydration forces, provide an unambiguous mechanism for the observed transition and a more physical interpretation of the various observations.

Muschol, Martin↗
DOE OSTI2012

Structure-Directing Roles and Interactions of Fluoride and Organocations with Siliceous Zeolite Frameworks

Interactions of fluoride anions and organocations with crystalline silicate frameworks are shown to depend subtly on the architectures of the organic species, which significantly influence the crystalline structures that result. One- and two-dimensional (2D) {sup 1}H, {sup 19}F, and {sup 29}Si nuclear magnetic resonance (NMR) spectroscopy measurements establish distinct intermolecular interactions among F{sup -} anions, imidazolium structure-directing agents (SDA{sup +}), and crystalline silicate frameworks for as-synthesized siliceous zeolites ITW and MTT. Different types and positions of hydrophobic alkyl ligands on the imidazolium SDA{sup +} species under otherwise identical zeolite synthesis compositions and conditions lead to significantly different interactions between the F{sup -} and SDA{sup +} ions and the respective silicate frameworks. For as-synthesized zeolite ITW, F{sup -} anions are established to reside in the double-four-ring (D4R) cages and interact strongly and selectively with D4R silicate framework sites, as manifested by their strong {sup 19}F{sup 29}Si dipolar couplings. By comparison, for as-synthesized zeolite MTT, F{sup -} anions reside within the 10-ring channels and interact relatively weakly with the silicate framework as ion pairs with the SDA{sup +} ions. Such differences manifest the importance of interactions between the imidazolium and F{sup -} ions, which account for their structure-directing influences on the topologies of the resulting silicate frameworks. Furthermore, 2D {sup 29}Si{l_brace}{sup 29}Si{r_brace} double-quantum NMR measurements establish {sup 29}Si-O-{sup 29}Si site connectivities within the as-synthesized zeolites ITW and MTT that, in conjunction with synchrotron X-ray diffraction analyses, establish insights on complicated order and disorder within their framework structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Designing ultrastable Pt/CeO 2 -Al 2 O 3 nanosheet catalysts for three-way catalysts applications

Designing Rh-free, especially Pt-only, three-way catalysts with improved low-temperature activity/stability is highly desirable. Herein, we demonstrate that ultrastable Pt/CeO 2 -Al 2 O 3 nanosheet catalysts can be obtained based on a Sabatier principle of metal-support interaction. Tuning the surface coverage of penta-site rich γ-Al 2 O 3 nanosheets (AlNS, weak adhesion to Pt) by CeO 2 “nano-islands” (strong adhesion to Pt) can lead to the synthesis of Pt/60 wt.%CeO 2 -AlNS that have lower light-off temperatures for CO, hydrocarbons, and NO compared to conventional Pt/CeO 2 and Pt/Al 2 O 3 catalysts by 100–200°C and a similar performance with the state-of-the-art Rh-based catalyst. Further, incorporating CeO 2 on the surface of AlNS can retard the sintering of CeO 2 during harsh redox hydrothermal aging, associate with the strong interaction between CeO 2 “nano-island” and penta-site rich γ-Al 2 O 3 nanosheets. Moreover, the improved activity/stability of Pt/CeO 2 -AlNS catalysts can be attributed to tuning of the Pt detachment and migration from and back to the CeO 2 “nano-islands”, respectively, that keeps Pt as nanoclusters on CeO 2 , the most active species for three-way catalyst applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Surface Hydroxyls of Imogolite Nanotubes Drive Distinct Structures and Mobility Differentiation of Nanoconfined Water

Abstract Nanoconfined fluids, particularly water, govern subsurface geochemistry, yet the molecular-level mechanisms by which mineral surfaces dictate confined water structure and mobility remain poorly resolved. Here, we combine solution- and solid-state proton (1H) NMR spectroscopy, NMR relaxometry, modulated-gradient spin–echo (MGSE) NMR diffusometry, infrared spectroscopy, and molecular dynamics simulations to demonstrate that surface hydroxyls drive the structural and dynamic differentiation of water in imogolite nanotubes. In saturated suspensions, we observe the coexistence of distinct water 1H environments, each exhibiting significantly reduced mobility, which we attribute to strong interactions with the imogolite surfaces. As more mobile water is removed, long-range water diffusivity in the fibrous solid samples slows to 1.6 × 10–10 m2·s–1 while local fluctuations increase to 3.4 × 10–8 m2·s–1, indicating a significant increase in molecular restriction through surface interactions. Together, our experiments reveal three coexisting populations with varied structures and mobilities, all distinct from liquid bulk water. We resolve a persistent solid-like interfacial layer strongly bound to surface hydroxyls, characterized by an unusually short T2 (<1 ms), and a very close effective 1H–1H distance of ∼1.55 Å between water and the inner-surface silanol group. An inner-core population occupying the inner cavity exhibits an intermediate dynamic regime with restricted axial diffusion, while outer-surface water associated with aluminum hydroxyls retains relatively higher mobility. These results experimentally substantiate a hierarchy of water populations in imogolite and show how surface chemistry dictates the structures and dynamics of confined water.

Fleming, Xander B. [Earth and Environmental Scienc↗
DOE OSTI2018

Coherent J / ψ photoproduction in hadronic heavy-ion collisions

Significant excesses of J/ yield at very low transverse momentum (p T < 0:3 GeV/c) were observed by the ALICE and STAR collaborations in peripheral hadronic A+A collisions. This is a Sign of coherent photoproduction of J/ψ in violent hadronic interactions. Theoretically, the photoproduction of J= in hadronic collisions raises questions about how spectator and non-spectator nucleons participate in the coherent reaction. We argue that the strong interactions in the overlapping region of incoming nuclei may disturb the coherent production, leaving room for different coupling assumptions. The destructive interference between photoproduction on ions moving in opposite directions also needs to be included. This letter presents calculations of J/ψ production from coherent photon-nucleus (γ+A → J/ψ +A) interactions in hadronic A+A collisions at RHIC and LHC energies with both nucleus and spectator coupling hypotheses. The integrated yield of coherent J/ψ as a function of centrality is found to be significantly different, especially towards central collisions, for different coupling scenarios. Differential distributions as a function of transverse momentum, azimuthal angle and rapidity in different centrality bins are also shown, and found to be more sensitive to the Pomeron coupling than to the photon coupling. Lastly, these predictions call for future experimental measurements to help better understand the coherent interaction in hadronic heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Remarks on the Sachdev-Ye-Kitaev model

We study a quantum mechanical model proposed by Sachdev, Ye and Kitaev. The model consists of N Majorana fermions with random interactions of a few fermions at a time. It it tractable in the large N limit, where the classical variable is a bilocal fermion bilinear. The model becomes strongly interacting at low energies where it develops an emergent conformal symmetry. We study two and four point functions of the fundamental fermions. This provides the spectrum of physical excitations for the bilocal field. The emergent conformal symmetry is a reparametrization symmetry, which is spontaneously broken to SL(2;R), leading to zero modes. These zero modes are lifted by a small residual explicit breaking, which produces an enhanced contribution to the four point function. This contribution displays a maximal Lyapunov exponent in the chaos region (out of time ordered correlator). We expect these features to be universal properties of large N quantum mechanics systems with emergent reparametrization symmetry. This article is largely based on talks given by Kitaev, which motivated us to work out the details of the ideas described there.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Transient aerodynamic forces on a fighter model during simulated approach and landing with thrust reversers

Previous wind tunnel tests of fighter configurations have shown that thrust reverser jets can induce large, unsteady aerodynamic forces and moments during operation in ground proximity. This is a concern for STOL configurations using partial reversing to spoil the thrust while keeping the engine output near military (MIL) power during landing approach. A novel test technique to simulate approach and landing was developed under a cooperative Northrop/NASA/USAF program. The NASA LaRC Vortex Research Facility was used for the experiments in which a 7-percent F-18 model was moved horizontally at speeds of up to 100 feet per second over a ramp simulating an aircraft to ground rate of closure similar to a no-flare STOL approach and landing. This paper presents an analysis of data showing the effect of reverser jet orientation and jet dynamic pressure ratio on the transient forces for different angles of attack, and flap and horizontal tail deflection. It was found, for reverser jets acting parallel to the plane of symmetry, that the jets interacted strongly with the ground, starting approximately half a span above the ground board. Unsteady rolling moment transients, large enough to cause the probable upset of an aircraft, and strong normal force and pitching moment transients were measured. For jets directed 40 degrees outboard, the transients were similar to the jet-off case, implying only minor interaction.

Humphreys, A. P.↗
DOE OSTI2015

Controlling Initial Spatial Correlations and Increasing Coulomb Coupling in Ultracold Neutral Plasmas (Final Technical Report)

This proposal was to create more strongly coupled ultracold neutral plasmas by controlling initial spatial correlations and disorder-induced heating of ions in the plasma. The experimental plan was to form the plasma from a dense gas of Rydberg atoms excited in a regime in which strong interactions between Rydberg atoms create spatial correlations in the system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Atomic Edge-Guided Polyethylene Crystallization on Monolayer Two-Dimensional Materials

In this report we combine an advanced synthesis of two-dimensional (2D) materials (MoSe 2 ) having well-defined atomic edge configurations with ab initio and atomistic molecular dynamics (MD) simulations to study how atomic edges interact with polyethylene (HDPE) chains in a dilute solution assembly process. Our results reveal that Mo-terminated zigzag (Mo-ZZ) edges act as preferred nucleation sites and strongly interact with HDPE chains. The HDPE chains align in parallel with the Mo-ZZ edges and form arrays of lamellae that are perpendicular to the edges. Interestingly, atomic edge configurations are observed to dramatically change such interactions. The crystallization discrepancy at different edges was demonstrated on the same piece of MoSe 2 with different types of edges. The ab initio and MD simulations between n-alkane (n = 5 and 25), a segment of HDPE, and MoSe 2 suggest that the atomic structures of MoSe 2 can affect their interactions with n-alkane chains. Following the Mo-ZZ edge preferred nucleation principle, controlled long-range alignment of HDPE lamellae can be realized by creating multilayer MoSe 2 with parallel atomic steps. This research opens a pathway toward an atomic level understanding of polymer–2D nanomaterial interactions. It also bridges the gap between atomic-level and long-range mesoscopic structures and introduces a novel strategy for long-range structural control.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Cold-collision-shift cancellation and inelastic scattering in a Yb optical lattice clock

Recently, p-wave cold collisions were shown to dominate the density-dependent shift of the clock transition frequency in a {sup 171}Yb optical lattice clock. Here we demonstrate that by operating such a system at the proper excitation fraction, the cold-collision shift is canceled below the 5x10{sup -18} fractional frequency level. We report inelastic two-body loss rates for {sup 3} P{sub 0} -{sup 3} P{sub 0} and {sup 1} S{sub 0} -{sup 3} P{sub 0} scattering. We also measure interaction shifts in an unpolarized atomic sample. Collision measurements for this spin-1/2 {sup 171}Yb system are relevant for high-performance optical clocks as well as strongly interacting systems for quantum information and quantum simulation applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Characterization of tenofovir, tenofovir disoproxil fumarate and emtricitabine in aqueous solutions containing sodium ions using ESI-MS, NMR and Ab initio calculations

Here, we have discerned some characteristics of protonated and sodiated forms of emtricitabine tenofovir and tenofovir disoproxil fumarate in aqueous solutions using mass spectrometry/mass spectrometry (MS/MS), nuclear magnetic resonance spectroscopy (NMR) and Ab initio calculations. Protonated species exhibited different mass spectral characteristics from sodiated species for the three antiretroviral drugs. Sodiation of the three compounds yields extremely stable conformers which require high excitation energies to detach the sodium cation using MS/MS. In the case of emtricitabine (FTC), collision induced dissociation (CID) of the protonated species with m/z 248 yielded m/z 130 as the major product ion by losing 2-ethyl-1,3-oxathiolane. MS/MS of the sodiated molecular ion [M + Na] + with m/z 270 would be expected to yield [M + H] + i.e. m/z 248 by losing the Na + cation but instead lost 2-ethyl-1,3-oxathiolane and left the Na + cation well sequestered within the ionic complex. Similar observations were made with tenofovir disoproxil fumarate (TDF) and tenofovir (TFV). Ab initio calculations showed in the case of sodiated TDF and TFV that, the sodium could only be cleaved when a nucleophilic species i.e. PO 2 to which it was coordinated to, fragmented requiring activation energy of 1.5 eV. The potential energy barrier to remove the Na + cation alone was too high to allow the cleavage to proceed. NMR data showed that when TFV or TDF coordinates with Na + ions at one of the nitrogens at position 1 in the purine moiety of the molecule, it also interacts with oxygens of the phospho group to form an ionic complex and perturbs the chemical environments of several atoms in the periphery. The abundance of sodium cations and their strong interactions with the core structures of FTC, TDF and TFV make sodiated species as the best candidates for their quantitation using MS/MS especially in biological fluids. Evidence for improved sensitivity when sodiated species of some of the antiretroviral (ARV) drugs were used for quantitation exists in the literature.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Controlling quantum many-body dynamics in driven Rydberg atom arrays

Dynamic stabilization of an array Large-scale systems comprising one-dimensional chains and two-dimensional arrays of excited atoms held in a programmable optical lattice are a powerful platform with which to simulate emergent phenomena. Bluvstein et al. built an array of up to 200 Rydberg atoms and subjected the system to periodic excitation. Under such driven excitation, they found that the array of atoms stabilized, freezing periodically into what looked like time crystals. Understanding and controlling the dynamic interactions in quantum many-body systems lies at the heart of contemporary condensed matter physics and the exotic phenomena that can occur. Science , this issue p. 1355

Science & Technology - Other Topics↗
DOE OSTI2017

Searching for the Expelled Hydrogen Envelope in Type I Supernovae via Late-Time H α Emission

We report the first results from our long-term observational survey aimed at discovering late-time interaction between the ejecta of hydrogen-poor Type I supernovae (SNe I) and the hydrogen-rich envelope expelled from the progenitor star several decades/centuries before explosion. The expelled envelope, moving with a velocity of ∼10–100 km s{sup −1}, is expected to be caught up by the fast-moving SN ejecta several years/decades after explosion, depending on the history of the mass-loss process acting in the progenitor star prior to explosion. The collision between the SN ejecta and the circumstellar envelope results in net emission in the Balmer lines, especially H α . We look for signs of late-time H α emission in older SNe Ia/Ibc/IIb with hydrogen-poor ejecta via narrowband imaging. Continuum-subtracted H α emission has been detected for 13 point sources: 9 SN Ibc, 1 SN IIb, and 3 SN Ia events. Thirty-eight SN sites were observed on at least two epochs, from which three objects (SN 1985F, SN 2005kl, and SN 2012fh) showed significant temporal variation in the strength of their H α emission in our Direct Imaging Auxiliary Functions Instrument (DIAFI) data. This suggests that the variable emission is probably not due to nearby H ii regions unassociated with the SN and hence is an important additional hint that ejecta–circumstellar medium interaction may take place in these systems. Moreover, we successfully detected the late-time H α emission from the Type Ib SN 2014C, which was recently discovered as a strongly interacting SN in various (radio, infrared, optical, and X-ray) bands.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Interacting turbulent boundary layer over a wavy wall

The two dimensional supersonic flow of a thick turbulent boundary layer over a train of relatively small wave-like protuberances is considered. The flow conditions and the geometry are such that there exists a strong interaction between the viscous and inviscid flow. The problem cannot be solved without inclusion of interaction effects due to the occurrence of the separation singularity in classical boundary layer methods. The interacting boundary layer equations are solved numerically using a time-like relaxation method with turbulence effects represented by the inclusion of the eddy viscosity model. Results are presented for flow over a train of up to six waves for Mach numbers of 10 and 32 million/meter, and wall temperature rations (T sub w/T sub 0) of 0.4 and 0.8. Limited comparisons with independent experimental and analytical results are also given. Detailed results on the influence of small protuberances on surface heating by boundary layers are presented.

Polak, A.↗
DOE OSTI2014

Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces

The energy scales of interactions that control molecular adsorption and assembly on surfaces can vary by several orders of magnitude, yet the importance of each contributing interaction is not apparent a priori. Tetracyanoquinodimethane (TCNQ) is an archetypal electron acceptor molecule and it is a key component of organic metals. On metal surfaces, this molecule also acts as an electron acceptor, producing negatively charged adsorbates. It is therefore rather intriguing to observe attractive molecular interactions in this system that were reported previously for copper and silver surfaces. In this paper, our experiments compared TCNQ adsorption on noble metal surfaces of Ag(100) and Ag(111). In both cases we found net attractive interactions down to the lowest coverage. However, the morphology of the assemblies was strikingly different, with two-dimensional islands on Ag(100) and one-dimensional chains on Ag(111) surfaces. This observation suggests that the registry effect governed by the molecular interaction with the underlying lattice potential is critical in determining the dimensionality of the molecular assembly. Using first-principles density functional calculations with a van der Waals correction scheme, we revealed that the strengths of major interactions (i.e., lattice potential corrugation, intermolecular attraction, and charge-transfer-induced repulsion) are all similar in energy. The van der Waals interactions, in particular, almost double the strength of attractive interactions, making the intermolecular potential comparable in strength to the diffusion potential and promoting self-assembly. However, it is the anisotropy of local intermolecular interactions that is primarily responsible for the difference in the topology of the molecular islands on Ag(100) and Ag(111) surfaces. Finally, we anticipate that the intermolecular potential will become more attractive and dominant over the diffusion potential with increasing molecular size, providing new design strategies for the structure and charge transfer within molecular layers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular dynamics simulations of a dicationic ionic liquid for CO 2 capture

A dicationic ionic liquid ([DBU-PEG][Tf 2 N] 2 ) was studied using classical molecular dynamics simulations to examine its structural and gas separation properties. The dication was designed in an attempt to improve CO 2 solubility by means of tuning the cation-anion interactions of the ionic liquid (IL). The computational model was compared to experimentally obtained density, viscosity, and powder X-ray diffraction spectra. The structure of the IL was further investigated with radial distribution functions and free volume analysis through cavity distributions. It was found that the shape and charge distribution of the dication enhances CO 2 interaction: the CO 2 molecule is hugged by the dication along the PEG linker and close to one of the cationic ends. Here, the geminal design of the dication allows for strong interaction with CO 2 , showing promise as a means of carbon capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Engineering the temporal dynamics of all-optical switching with fast and slow materials

Abstract All-optical switches control the amplitude, phase, and polarization of light using optical control pulses. They can operate at ultrafast timescales – essential for technology-driven applications like optical computing, and fundamental studies like time-reflection. Conventional all-optical switches have a fixed switching time, but this work demonstrates that the response-time can be controlled by selectively controlling the light-matter-interaction in so-called fast and slow materials. The bi-material switch has a nanosecond response when the probe interacts strongly with titanium nitride near its epsilon-near-zero (ENZ) wavelength. The response-time speeds up over two orders of magnitude with increasing probe-wavelength, as light’s interaction with the faster Aluminum-doped zinc oxide (AZO) increases, eventually reaching the picosecond-scale near AZO’s ENZ-regime. This scheme provides several additional degrees of freedom for switching time control, such as probe-polarization and incident angle, and the pump-wavelength. This approach could lead to new functionalities within key applications in multiband transmission, optical computing, and nonlinear optics.

42 ENGINEERING↗
DOE OSTI2021

Three-dimensional ferromagnetism and magnetotransport in van der Waals Mn-intercalated tantalum disufide

Van der Waals (vdW) ferromagnets are an important class of materials for spintronics applications. The recent discovery of atomically vdW magnets CrI 3 and Cr 2 Ge 2 Te 6 has triggered a renaissance in the area of two-dimensional (2D) magnetism. Herein we systematically studied 2H-Mn 0.28 TaS 2 single crystal, a 2D vdW ferromagnet with T c ~ 82.3K, and a large in-plane magnetic anisotropy. Mn K-edge x-ray absorption spectroscopy was measured to provide information on its electronic state and local atomic environment. The detailed magnetic isotherms measured in the vicinity of T c indicates that the spin coupling inside 2H-Mn 0.28 TaS 2 is of a 3D Heisenberg type coupled with the attractive long-range interaction between spins that decay as J(r) ≈ r –4.85 . Both resistivity ρ(T) and thermopower S(T) exhibit anomalies near T c , confirming that the hole-type transport carriers strongly interact with local moments. Furthermore, an unusual angle-dependent magnetoresistance is further observed, suggesting a possible field-induced novel magnetic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗