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At least 1,063 records · Page 59

Antarctic Exploration Parallels for Future Human Planetary Exploration: Science Operations Lessons Learned, Planning, and Equipment Capabilities for Long Range, Long Duration Traverses

The purpose for this workshop can be summed up by the question: Are there relevant analogs to planetary (meaning the Moon and Mars) to be found in polar exploration on Earth? The answer in my opinion is yes or else there would be no reason for this workshop. However, I think some background information would be useful to provide a context for my opinion on this matter. As all of you are probably aware, NASA has been set on a path that, in its current form, will eventually lead to putting human crews on the surface of the Moon and Mars for extended (months to years) in duration. For the past 50 V 60 years, starting not long after the end of World War II, exploration of the Antarctic has accumulated a significant body of experience that is highly analogous to our anticipated activities on the Moon and Mars. This relevant experience base includes: h Long duration (1 year and 2 year) continuous deployments by single crews, h Established a substantial outpost with a single deployment event to support these crews, h Carried out long distance (100 to 1000 kilometer) traverses, with and without intermediate support h Equipment and processes evolved based on lessons learned h International cooperative missions This is not a new or original thought; many people within NASA, including the most recent two NASA Administrators, have commented on the recognizable parallels between exploration in the Antarctic and on the Moon or Mars. But given that level of recognition, relatively little has been done, that I am aware of, to encourage these two exploration communities to collaborate in a significant way. [Slide 4] I will return to NASA s plans and the parallels with Antarctic traverses in a moment, but I want to spend a moment to explain the objective of this workshop and the anticipated products. We have two full days set aside for this workshop. This first day will be taken up with a series of presentations prepared by individuals with experience that extends back as far as the late 1940s and includes contemporary experience. The people presenting bring a variety of points of view, including not only U.S. but international, although most, if not all, have collaborated on international teams. The second day will consist of a series of small focused group interactions centered on those elements likely to be needed for traverse missions, such as mobility, habitation, and extravehicular activity (EVA, aka space suits). Our invited participants will be talking with people that specialize in these elements so that we can foster more direct interaction and exchange of experiences between these two exploration communities. After the workshop we will be preparing a report documenting these presentations and the essence of the focused interactions.

Hoffman, Stephen J.↗

N(+)-N long-range interaction energies and resonance charge exchange

The aerothermodynamic studies of proposed space missions require atmospheric charge-transfer data. N2(+) eigenstate energies are calculated with use of the complete-active-space self-consistent-field method with an extended Gaussian basis set. The N(+)-N charge-exchange cross section, determined from these energies, agrees with merged-beam measurements. This contradicts the previous theoretical conclusion. A simple physical description of the long-range interaction is presented and should expedite future charge-transfer studies.

Stallcop, J. R.↗

Processing module operating methods, processing modules, and communications systems

A processing module operating method includes using a processing module physically connected to a wireless communications device, requesting that the wireless communications device retrieve encrypted code from a web site and receiving the encrypted code from the wireless communications device. The wireless communications device is unable to decrypt the encrypted code. The method further includes using the processing module, decrypting the encrypted code, executing the decrypted code, and preventing the wireless communications device from accessing the decrypted code. Another processing module operating method includes using a processing module physically connected to a host device, executing an application within the processing module, allowing the application to exchange user interaction data communicated using a user interface of the host device with the host device, and allowing the application to use the host device as a communications device for exchanging information with a remote device distinct from the host device.

97 MATHEMATICS AND COMPUTING↗

Thermal conductivity and resonant multipole interactions.

Investigation of the influence of resonant multipole interactions on exchanges of rotational energy in molecular collisions, by means of a simple two-state impact-parameter approximation. It is found that dipole-quadrupole and quadrupole-quadrupole interactions can have a significant effect for molecules with low moments of inertia.

Nyeland, C.↗

Role of superexchange interactions in the ferromagnetism of manganites

Compound La{sub 0.7}Sr{sub 0.3}Mn{sub 0.85}Nb{sub 0.15}O{sub 3}, in which manganese ions are in an oxidation state close to 3+, are studied by neutron diffraction and magnetic measurements. This compound is shown to be a ferromagnet with T{sub C} = 145 K and a magnetic moment of 3.1 μ{sub B}/Mn at T = 10 K. No signs of cooperative orbital ordering are detected. When Mg{sup 2+} ions substitute for some Nb{sup 5+} ions, Mn{sup 4+} ions appear but ferromagnetism is not enhanced. An increase in the structural distortions leads to a decrease in the ferromagnetic component. The ferromagnetic state is assumed to be caused by substantial hybridization of the e{sub g} orbitals of manganese and oxygen, which increases the positive part of the superexchange interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Monomeric [alpha]-Synuclein Binds Congo Red Micelles in a Disordered Manner

The histological dye Congo Red (CR) previously has been shown to inhibit {alpha}-synuclein (aS) fibrillation, but the mode of this inhibition remained unclear. Because of favorable exchange kinetics, interaction between CR and aS lends itself to a detailed nuclear magnetic resonance study, and relaxation dispersion measurements yield the bound fraction and time scales for the interaction of aS with CR. We find that at pH 6, CR exists as a micelle, and at a CR:aS molar ratio of {approx}1, only a small fraction of aS ({approx}2%) is bound to these micelles. Rapid exchange (k{sub ex} {approx} 3000 s{sup -1}) between the free and CR-bound states broadens and strongly attenuates resonances of aS by two processes: a magnetic field-dependent contribution, caused by the chemical shift difference between the two states, and a nearly field-independent contribution caused by slower tumbling of aS bound to the CR micelle. The salt dependence of the interaction suggests a predominantly electrostatic mechanism for the 60 N-terminal residues, while the weaker interaction between residues 61-100 and CR is mostly hydrophobic. Chemical shift and transferred NOE data indicate that aS becomes slightly more helical but remains largely disordered when bound to CR. Results indicate that inhibition of fibril formation does not result from binding of CR to free aS and, therefore, must result from interaction of aS fibrils or protofibrils with CR micelles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NMR relaxation and exchange in metal-organic frameworks for surface area screening

We describe a robust screening technique that correlates the surface area of metal organic frameworks to the proton T-2 relaxation behavior of imbibed solvent at low field (13 MHz). In frameworks with small pore sizes (<1 nm) or strong solvent-framework interactions, diffusional exchange between the pore-confined and inter-particle solvent populations remains slow compared to the T-2 of the pore-confined solvent, allowing for a direct porosity analysis of the T-2 spectrum obtained from Laplace inversions. Increases in framework pore-size (>1 nm) lead to corresponding increases in the rate of solvent exchange, as confirmed by T-2 relaxation exchange (REXSY) experiments; increases in the pore size also increases the T-2 of the pore-confined solvent. The combination of these two effects results in comparable rates of relaxation and exchange, which precludes the direct analysis of Laplace inversions. Thus, two- and three-site kinetics models were applied to extract porosity from relaxation decays, thereby improving the utility of the porosity screening tool. (C) 2014 Elsevier Inc. All rights reserved.

Chen, JJ↗

Super-resolution microscopy reveals structural diversity in molecular exchange among peptide amphiphile nanofibres

The dynamic behaviour of supramolecular systems is an important dimension of their potential functions. Here, we report on the use of stochastic optical reconstruction microscopy to study the molecular exchange of peptide amphiphile nanofibres, supramolecular systems known to have important biomedical functions. Solutions of nanofibres labelled with different dyes (Cy3 and Cy5) were mixed, and the distribution of dyes inserting into initially single-colour nanofibres was quantified using correlative image analysis. Our observations are consistent with an exchange mechanism involving monomers or small clusters of molecules inserting randomly into a fibre. Different exchange rates are observed within the same fibre, suggesting that local cohesive structures exist on the basis of beta-sheet discontinuous domains. The results reported here show that peptide amphiphile supramolecular systems can be dynamic and that their intermolecular interactions affect exchange patterns. Lastly, this information can be used to generate useful aggregate morphologies for improved biomedical function.

36 MATERIALS SCIENCE↗

Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

Due to the presence of non-linear equations, iterative Green’s function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular solutions was not performed before. In this work, we use two-particle density matrices to investigate local spin and charge correlators that quantify the charge resonance and covalent characters of these solutions. When applied within the unrestricted orbital set, spin correlators elucidate the broken symmetry of the solutions, containing necessary information for building effective magnetic Hamiltonians. Based on GW and GF2 calculations of simple molecules and transition metal complexes, we construct Heisenberg Hamiltonians, four-spin-four-center corrections, and biquadratic spin–spin interactions. These Hamiltonian parameterizations are compared to previous wave-function calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

Accurately modeling polarization and van der Waals (vdW) interactions in atomistic systems typically requires high-level quantum-mechanical methods that are computationally expensive, hence limited in applicability. To address this challenge, efficient yet physically grounded models are needed—ones that not only enable accurate predictions but also provide insight into how noncovalent interactions scale in complex molecular and material systems. This review highlights the quantum Drude oscillator (QDO) model, a physically motivated and computationally efficient framework that captures the essential features of electronic response, including polarization and dispersion forces, across a wide range of chemical and material systems. We discuss how the QDO model quantitatively reproduces the polarization response of many-electron atoms and how key components of noncovalent interactions—exchange-repulsion, polarization, and dispersion—emerge naturally in QDO dimers. Furthermore, the model provides predictive scaling laws that elucidate trends in polarizability and dispersion across the periodic table and in molecular assemblies. By uniting interpretability, accuracy, and efficiency, the QDO model offers a versatile approach for modeling noncovalent interactions in systems ranging from isolated molecules to complex condensed phases and nanostructured materials.

Khabibrakhmanov, Almaz [Univ. of Luxembourg, Luxem↗

Magnetic excitations in the bulk multiferroic two-dimensional triangular lattice antiferromagnet ( Lu , Sc ) FeO 3

Noncollinear two-dimensional triangular lattice antiferromagnets (2D TLAFs) are currently an area of very active research due to their unique magnetic properties, which lead to nontrivial quantum effects that experimentally manifest themselves in the spin excitation spectra. Recent examples of such insulating 2D TLAFs include (Y, Lu) MnO 3 , LiCrO 2 , and CuCrO 2 . Hexagonal LuFeO 3 is a recently synthesized 2D TLAF which exhibits properties of an ideal multiferroic material, partially because of the high spin (S = 5/2) and strong magnetic superexchange interactions. We report the full range of spin dynamics in a bulk single crystal of (Lu 0.6 Sc 0.4 )FeO 3 (Sc doping to stabilize the hexagonal structure) measured via time-of-flight inelastic neutron scattering. Modeling with linear spin-wave theory yields a nearest-neighbor exchange coupling of J = 4.0(2) meV (density functional theory calculations for h – LuFeO 3 predicted a value of 6.31 meV) and anisotropy values of K D = 0.17(1) meV (easy plane) and K A = – 0.05(1) meV (local easy axis). Furthermore, it is observed that the magnon bandwidth of the spin-wave spectra is twice as large for h – (Lu,Sc)FeO 3 as it is for h – LuMnO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Interface-driven magnetic anisotropy in relaxed La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 heterostructures on MgO

We investigate the structural and magnetic properties of La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 (LSMO) heterostructures grown on (001)-oriented MgO by molecular beam epitaxy. Due to the large film-substrate lattice mismatch, strain relaxation is found to occur within the first 2–3 unit cells (uc) of the film as evidenced by reflection high energy electron diffraction and high-resolution synchrotron x-ray reciprocal space mapping. Furthermore, we find that the presence of the LSCO spacer and capping layers leads to ferromagnetism in ultra-thin LSMO layers with thicknesses of the order of 2 uc with the magnetic easy axis oriented in the film plane. Net magnetic moments of 1.4 and 2.4 μ B /Mn are measured for (2 uc LSCO/2 uc LSMO) and (2 uc LSCO/4 uc LSMO) superlattices, respectively, by superconducting quantum interference device magnetometry. The effective magnetic anisotropy of the relaxed (2 uc LSCO/4 uc LSMO) heterostructure is found to be an order of magnitude higher than bulk LSMO highlighting the critical role of interfacial interactions in tuning magnetic anisotropy at complex oxide interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

CAGI: Computer Aided Grid Interface. A work in progress

Progress realized in the development of a Computer Aided Grid Interface (CAGI) software system in integrating CAD/CAM geometric system output and/or Interactive Graphics Exchange Standard (IGES) files, geometry manipulations associated with grid generation, and robust grid generation methodologies is presented. CAGI is being developed in a modular fashion and will offer fast, efficient and economical response to geometry/grid preparation, allowing the ability to upgrade basic geometry in a step-by-step fashion interactively and under permanent visual control along with minimizing the differences between the actual hardware surface descriptions and corresponding numerical analog. The computer code GENIE is used as a basis. The Non-Uniform Rational B-Splines (NURBS) representation of sculptured surfaces is utilized for surface grid redistribution. The computer aided analysis system, PATRAN, is adapted as a CAD/CAM system. The progress realized in NURBS surface grid generation, the development of IGES transformer, and geometry adaption using PATRAN will be presented along with their applicability to grid generation associated with rocket propulsion applications.

Soni, Bharat K.↗

Colloquium : Excitons in atomically thin transition metal dichalcogenides

Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weak dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. In this article, recent progress in understanding of the excitonic properties in monolayer TMDs is reviewed and future challenges are laid out. Discussed are the consequences of the strong direct and exchange Coulomb interaction, exciton light-matter coupling, and influence of finite carrier and electron-hole pair densities on the exciton properties in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.

36 MATERIALS SCIENCE↗

Coupling of magnetism and Dirac fermions in YbMnSb 2

Here, we report inelastic neutron scattering measurements of magnetic excitations in YbMnSb 2 , a low-carrier-density Dirac semimetal in which the antiferromagnetic Mn layers are interleaved with Sb layers that host Dirac fermions. We observe a measurable broadening of spin waves, which is consistent with substantial spin-fermion coupling. The spin-wave damping γ in YbMnSb 2 is roughly twice larger compared to that in a sister material, YbMnBi 2 , where an indication of a small damping consistent with a theoretical analysis of the spin-fermion coupling was reported. The interplane interaction between the Mn layers in YbMnSb 2 is also much stronger, suggesting that the interaction mechanism is rooted in the same spin-fermion coupling. Our results establish the systematics of spin-fermion interactions in layered magnetic Dirac materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Coherent helicity-dependent spin-phonon oscillations in the ferromagnetic van der Waals crystal CrI3

Abstract The discovery of two-dimensional systems hosting intrinsic magnetic order represents a seminal addition to the rich landscape of van der Waals materials. CrI 3 is an archetypal example, where the interdependence of structure and magnetism, along with strong light-matter interactions, provides a new platform to explore the optical control of magnetic and vibrational degrees of freedom at the nanoscale. However, the nature of magneto-structural coupling on its intrinsic ultrafast timescale remains a crucial open question. Here, we probe magnetic and vibrational dynamics in bulk CrI 3 using ultrafast optical spectroscopy, revealing spin-flip scattering-driven demagnetization and strong transient exchange-mediated interactions between lattice vibrations and spin oscillations. The latter yields a coherent spin-coupled phonon mode that is highly sensitive to the driving pulse’s helicity in the magnetically ordered phase. Our results elucidate the nature of ultrafast spin-lattice coupling in CrI 3 and highlight its potential for applications requiring high-speed control of magnetism at the nanoscale.

36 MATERIALS SCIENCE↗