Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “EXCHANGE INTERACTIONS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Terrestrial Exospheric Dayside H-density Profile at 3 - 15 RE from UVIS/HDAC and TWINS Lyman-alpha Data Combined

Terrestrial ecliptic dayside observations of the exospheric Lyman-α column intensity between 3–15 Earth radii (RE) by UVIS/HDAC (UVIS – ultraviolet imaging spectrograph; HDAC – hydrogen-deuterium absorption cell) Lyman-α photometer at CASSINI have been analyzed to derive the neutral exospheric H-density profile at the Earth’s ecliptic dayside in this radial range. The data were measured during CASSINI’s swing-by maneuver at the Earth on 18 August 1999 and are published by Werner et al. (2004). In this study the dayside HDAC Lyman-α observations published by Werner et al. (2004) are compared to calculated Lyman-α intensities based on the 3D H-density model derived from TWINS (Two Wide-angle Imaging Neutral-atom Spectrometers) Lyman-α observations between 2008–2010 (Zoennchen et al., 2015). It was found that both Lyman-α profiles show a very similar radial dependence in particular between 3–8RE. Between 3.0–5.5RE impact distance Lyman-α observations of both TWINS and UVIS/HDAC exist at the ecliptic dayside. In this overlapping region the cross-calibration of the HDAC profile against the calculated TWINS profile was done, assuming that the exosphere there was similar for both due to comparable space weather conditions. As a result of the cross-calibration the conversion factor between counts per second and rayleigh, fc = 3.285 counts s−1R−1, is determined for these HDAC observations. Using this factor, the radial H-density profile for the Earth’s ecliptic dayside was derived from the UVIS/HDAC observations, which constrained the neutral H density there at 10RE to a value of 35 cm-3. Furthermore, a faster radial H-density decrease was found at distances above 8RE (≈r−2.37) compared to the lower distances of 3–7RE (≈r−2.37). This increased loss of neutral H above 8RE might indicate a higher rate of H ionization in the vicinity of the magnetopause at 9–11RE (near subsolar point) and beyond, because of increasing charge exchange interactions of exospheric H atoms with solar wind ions outside the magnetosphere.

Jochen H Zoennchen↗
NASA NTRS2023

Finding the magnetopause location using soft X-ray observations and a statistical inverse method

Variability in the location and shape of the dayside magnetopause is attributed to magnetic reconnection, a fundamental process that enables the transfer of mass, energy, and momentum from the solar wind into the magnetosphere. The spatial and temporal properties of the magnetopause, under varying solar and magnetospheric conditions, remain largely unknown because empirical studies using in-situ observations are challenging to interpret. Global wide field-of-view (FOV) imaging is the only means to simultaneously observe the spatial distribution of the plasma properties over the vast dayside magnetospheric region and, subsequently, quantify the energy transport from the interplanetary medium into the terrestrial magnetosphere. Two upcoming missions, ESA/CAS SMILE and NASA’s LEXI will provide wide-field imagery of the dayside magnetosheath in soft X-rays, an emission generated by charge exchange interactions between high charge-state heavy ions of solar wind origin and exospheric neutral atoms. High-cadence two-dimensional observations of the magnetosheath will allow the estimation of dynamic properties of its inner boundary, the magnetopause, and enable studies of its response to changes in the solar wind dynamic pressure and interplanetary magnetic field orientation. This work introduces a statistically-based estimation approach based on inverse theory to estimate the spatial distribution of magnetosheath soft X-ray emissivities and, with this, identify the location of the magnetopause over the Sun−Earth line. To do so, we simulate the magnetosheath structure using the MHD-based OpenGGCM model and generate synthetic soft X-ray images using LEXI’s orbit and attitude information. Our results show that 3-D estimations using the described statistically-based technique are robust against Poisson-distributed shot noise inherent to soft X-ray images. Also, our proposed methodology shows that the accuracy of both three-dimensional (3-D) estimation and the magnetopause standoff distance calculation highly depends on the observational point.

Gonzalo Cucho-Padin↗
NASA NTRS2024

A Feasibility Study of 4-D Tomography of Soft X-ray Magnetosheath Emissivities Using Multi-Spacecraft Measurements

Upcoming heliophysics missions utilize state-of-the-art wide field-of-view (FOV) imaging technology to measure and investigate the space plasma environment on a global scale. At Earth, remote sensing of soft X-ray emissions, which are generated via the charge exchange interaction between heavy solar wind ions and exospheric neutral atoms, is a promising means to investigate the global magnetosheath structure, its response to varying solar wind conditions, and the spatiotemporal properties of the dayside magnetic reconnection. Data analysis techniques such as optical tomography can provide additional structural and time-varying information from the observed target and thus enhance the mission’s scientific return. In this work, we simulate multiple and simultaneous observations of the dayside magnetosphere using soft X-ray imagers located at long-distance vantage points to reconstruct the time-dependent, three-dimensional (3-D) structure of the magnetosheath using a dynamic tomographic approach. The OpenGCCM MHD model is used to simulate the time-varying response of the magnetosheath to solar wind conditions and, subsequently, generate synthetic soft X-ray images from multiple spacecraft vantage points separated along a common orbit. A detailed analysis is then performed to identify the nominal set of spacecraft that produces the highest fidelity tomographic reconstruction of the magnetopause. This work aims to (i) demonstrate, for the first time, the use of dynamic tomography to retrieve the time-varying magnetosheath structure and (ii) identify a nominal mission design for multi-spacecraft configurations aiming for optical tomography.

3-D/4_d tomography↗
DOE OSTI2013

Effect of longitudinal degree of freedom of magnetic moment in body-centered-cubic iron

First principle calculations are performed to study the longitudinal degree of freedom of the magnetic moment in BCC iron. A model of the Heisenberg type of exchange interaction is proposed, which couples the spin and lattice degrees of freedom. Monte Carlo simulations are then applied to study the effect of thermal displacements on the magnetic phase transition in BCC Iron. The reason for the surprising success of fixed lattice Heisenberg models is explained.

Yin, Junqi↗
DOE OSTI2013

Crystal and magnetic structures and physical properties of a new pyroxene NaMnGe2O6 synthesized under high pressure

A new pyroxene NaMnGe2O6 has been synthesized at 3 GPa and 800 C, and fully characterized by x-ray single-crystal diffraction and neutron powder diffraction, measurements of magnetization and specific heat. Like other majority sodium pyroxenes, NaMnGe2O6 crystallizes into a monoclinic C2/c structure with unit-cell parameters a = 9.859(2) , b = 8.7507(18) , c = 5.5724(11) , and =105.64(3) at room temperature. The crystal structure is featured by quasi-one-dimensional chains of skew edge-sharing MnO6 octahedra running along the crystallographic c axis; these chains are connected by non-magnetic GeO4 tetrahedra, so as to lead to a low-dimensional magnetism. The highly distorted MnO6 octahedron consisting of three Mn-O bond lengths, i.e. 1.918 , 1.991 , and 2.198 , is consistent with the Jahn-Teller effect at Mn3+ in a cubic crystal field. A long-range cooperative Jahn-Teller distortion is formed by ordering longest Mn-O bonds between two neighboring octahedra along the chain direction. No orbital order-disorder transition has been found up to 750 K as checked by magnetic susceptibility. Like other alkali-metal pyroxenes with S > , NaMnGe2O6 (S = 2) was found to undergo a long-range antiferromagnetic ordering at TN = 7 K at low magnetic field due to the exchange interactions along and between chains. Due to the peculiar structural features and the corresponding magnetic coupling, the weak AF spin ordering gives way to a ferromagnetic-like state at a sufficiently high magnetic field. Specific-heat measurements demonstrated that a large portion of the magnetic entropy, i.e. > 60 %, has been removed above TN as a result of strong spin correlations within the quasi-one-dimensional Mn3+-spin chains. Neutron powder diffraction study suggests a commensurate magnetic structure defined by k = [0 0 0.5] with Mn moments aligned along the c axis. The present study on NaMnGe2O6 completed the evolution of magnetic properties as a function of the d-orbital occupancy from d1 to d5 in the magnetic pyroxenes.

Yan, Jiaqiang↗
DOE OSTI2013

Coupled-channel treatment of Isobaric Analog Resonances in (p,p') Capture Processes

With the advent of nuclear reactions on unstable isotopes, there has been a renewed interest in using isobaric analogue resonances (IAR) as a tool for probing the nuclear structure. The position and width of isobaric analogue resonances in nucleon-nucleus scattering are accurate and detailed indicators of the positions of resonances and bound states with good single-particle characters. We report on implementation within our coupled-channels code FRESCO of the charge-exchange interaction term that transforms an incident proton into a neutron. Isobaric analog resonances are seen as peaks in gamma-ray spectrum when the proton is transformed into a neutron at an energy near a neutron bound state. The Lane coupled-channels formalism was extended to follow the nonorthogonality of this neutron channel with that configuration of an inelastic outgoing proton, and the target being left in a particle-hole excited state. This is tested for 208Pb, for which good (p,p g)

Thompson, I J↗
DOE OSTI2021

Magnetic properties of CrFeCoNi based high entropy alloys

Monte Carlo simulations are performed on three high entropy alloys: Cr0.25Fe0.25Co0.25Ni0.25, Cr0.2Fe0.2Co0.2Ni0.2Pd0.2, and Cr0.2Mn0.2Fe0.2Co0.2Ni0.2, with exchange interactions extracted from The ab initio Korringa-Kohn-Rostoker method combined with the coherent potential approximation calculations. Using finite size scaling analyses, we estimate the magnetic phase transition temperature for the four component alloy to be 108(2) K, and although the individual critical exponents are different from 3D Heisenberg universality class, the reduced exponent follows Suzuki weak universality. With the additional Palladium component, the transition temperature elevates to about 200 K. In contrast, we find no magnetic order for the five component alloy with Manganese at any finite temperatures.

Yin, Junqi↗
DOE OSTI2025

Quantum Aspects of Natural Top Quark Condensation

In top quark condensation the Brout-Englert-Higgs (BEH) boson is a $\bar{t}t$ bound state. With a UV completion of a single coloron exchange interaction, a recent semiclassical treatment gave a novel theory of the BEH boson as an extended object with composite scale $M_0\sim 6$ TeV. Presently we obtain the semiclassical theory as an effective action, using the source/Legendre transformation techniques of Jackiw, \etal, and fermion loop effects in the large-$N_c$ limit by deploying an auxiliary field to implement the sum of leading fermion loop diagrams. The theory remains natural at the loop level, with fine tuning at the level of a few %, and the effective coupling of the 4-fermion interaction, $\bar{g}_0^2$, is significantly enhanced by quantum loops over the fundamental coloron coupling, $g_0^2$. Hence a relatively weaker ``topcolor'' theory can produce critical coupling in the effective BEH bound state theory.

Hill, Christopher T. [Fermilab; Wisconsin U., Madi↗
DOE OSTI2025

Crystal fields, exchange and dipolar interactions, and noncollinear magnons of erbium oxide

Here, we simulate the properties of magnons in erbium oxide, a noncollinear antiferromagnet, from an effective single-ion Hamiltonian, including exchange and long-range dipolar interactions. We parametrize the crystal-field splitting of Er 2 ⁢O 3 using Steven's operators and obtain the effective symmetry-dependent exchange constants between different erbium ions quenched by the crystal field at different symmetry sites. We apply the Holstein-Primakoff transformation to the noncollinear spin system and employ paraunitary diagonalization for the effective spin Hamiltonian. The addition of the dipolar interaction to the exchange magnon dispersion changes the magnon bands drastically. The long-range nature of the dipolar interaction provides challenges to convergence, however, we find that the averaged and normalized difference in the magnon dispersion is less than an averaged factor of 10 −6 if the dipolar interaction is included out to the 40th nearest neighbor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

H 2 O and CO 2 Sorption in Ion-Exchange Sorbents: Distinct Interactions in Amine Versus Quaternary Ammonium Materials

This article examines how water (H₂O) and carbon dioxide (CO₂) interact with two classes of ion-exchange sorbents — a primary amine sorbent and a quaternary ammonium (QA⁺) sorbent — using calorimetry, thermal gravimetric analysis, gas analysis, and molecular modeling. Here, the QA⁺ sorbent exhibits stronger binding to both H₂O and CO₂ but also shows thermal stability limitations. Mixed-gas experiments reveal that humidity strongly influences CO₂ uptake and that moisture-driven sorbent regeneration enables cyclic moisture swing CO₂ capture, with implications for low-energy CO₂ separation from dilute gas streams.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Solar wind/local interstellar medium interaction including charge exchange with neural hydrogen

We present results from a hydrodynamic model of the interaction of the solar wind with the local interstellar medium (LISM), self-consistently taking into account the effects of charge exchange between the plasma component and the interstellar neutrals. The simulation is fully time dependent, and is carried out in two or three dimensions, depending on whether the helio-latitudinal dependence of the solar wind speed and number density (both giving rise to three dimensional effects) are included. As a first approximation it is assumed that the neutral component of the flow can be described by a single, isotropic fluid. Clearly, this is not the actual situation, since charge exchange with the supersonic solar wind plasma in the region of the nose results in a 'second' neutral fluid propagating in the opposite direction as that of the LISM neutrals.

Pauls, H. Louis↗
DOE OSTI2018

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

We analyze the effect of removing self-interaction error on magnetic exchange couplings using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in the framework of density functional theory (DFT). We compare magnetic exchange couplings obtained from self-interaction-free FLOSIC calculations with the local spin density approximation (LSDA) with several widely used DFT realizations and wave function based methods. To this end, we employ the linear H–He–H model system, six organic radical molecules, and [Cu 2 Cl 6 ] 2- as representatives of different types of magnetic interactions. Finally, we show that the simple self-interaction-free version of LSDA improves calculated couplings with respect to LSDA in all cases, even though the nature of the exchange interaction varies across the test set, and in most cases, it yields results comparable to modern hybrids and range-separated approximate functionals.

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

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom’s local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the S{sub N}2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.

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

Cation–cation interactions and cation exchange in a series of isostructural framework uranyl tungstates

The isotypical compounds (UO{sub 2}){sub 3}(WO{sub 6})(H{sub 2}O){sub 5} (1), Ag(UO{sub 2}){sub 3}(WO{sub 6})(OH)(H{sub 2}O){sub 3} (2), K(UO{sub 2}){sub 3}(WO{sub 6})OH(H{sub 2}O){sub 4} (3), Rb(UO{sub 2}){sub 3}(WO{sub 6})(OH)(H{sub 2}O){sub 3.5} (4), and Cs(UO{sub 2}){sub 3}(WO{sub 6})OH(H{sub 2}O){sub 3} (5) were synthesized, characterized, and their structures determined. Each crystallizes in space group Cc. (1): a=12.979 (3), b=10.238 (2), c=11.302 (2), β=102.044 (2); (2): a=13.148 (2), b=9.520 (1), c=11.083 (2), β=101.568 (2); (3): a=13.111 (8), b=9.930 (6), c=11.242 (7), β=101.024 (7); (4): a=12.940 (2), b=10.231 (2), c=11.259(2), β=102.205 (2); (5): a=12.983 (3), b=10.191 (3), c=11.263 (4), β=101.661 (4). Compounds 1–5 are a framework of uranyl and tungsten polyhedra containing cation–cation interactions. The framework has three symmetrically distinct U(VI) cations, one tungsten, sixteen to eighteen oxygen atoms, and in 2–5, one monovalent cation. Each atom occupies a general position. Each U(VI) cation is present as a typical (UO{sub 2}){sup 2+} uranyl ion in an overall pentagonal bipyramidal coordination environment. Each pentagonal bipyramid shares two equatorial edges with two other pentagonal bipyramids, forming a trimer. Trimers are connected into chains by edge-sharing with WO{sub 6} octahedra. Chains are linked through cation–cation interactions between two symmetrically independent uranyl ions. This yields a remarkably complex system of intersecting channels that extend along [0 0 1] and [−1 1 0]. The cation exchange properties of 2 and 3 were characterized at room temperature and at 140 °C. - Graphical abstract: Chains of uranium and tungsten polyhedra are connected into a three dimensional framework by cation–cation interactions occurring between two symmetrically independent uranyl pentagonal bipyramids. Monovalent cations present in channels within the structure can be exchanged by room temperature or mild hydrothermal treatments. The framework of these compounds is robust to cation exchange and heat. (yellow polyhedra=uranium pentagonal bipyramids; blue polyhedra=tungsten octahedral, purple balls=K; yellow balls=Na; grey balls=Tl). - Highlights: • Five isostructural uranyl tungstates compounds were synthesized hydrothermally. • The structures consist of a chains of uranium and tungstate polyhedral. • Chains are connected into a framework by cation–cation interactions. • Cation exchange does not alter the structural integrity of the compounds. • Cation exchange was successful at room temperature and mild hydrothermal conditions.

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

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully self-consistent density-dependent dispersion correction, and an approximate treatment of nuclear quantum effects, via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H{sub 2}O){sub 128} significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, S{sub OO}(Q), and corresponding oxygen-oxygen radial distribution function, g{sub OO}(r), that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of a hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions. This increasingly more accurate description of the underlying hydrogen bond network in liquid water also yields higher-order correlation functions, such as the oxygen-oxygen-oxygen triplet angular distribution, P{sub OOO}(θ), and therefore the degree of local tetrahedrality, as well as electrostatic properties, such as the effective molecular dipole moment, that are in much better agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

A quantum dot close to Stoner instability: The role of the Berry phase

The physics of a quantum dot with electron-electron interactions is well captured by the so called 'Universal Hamiltonian' if the dimensionless conductance of the dot is much higher than unity. Within this scheme interactions are represented by three spatially independent terms which describe the charging energy, the spin-exchange and the interaction in the Cooper channel. In this paper we concentrate on the exchange interaction and generalize the functional bosonization formalism developed earlier for the charging energy. This turned out to be challenging as the effective bosonic action is formulated in terms of a vector field and is non-abelian due to the non-commutativity of the spin operators. Here we develop a geometric approach which is particularly useful in the mesoscopic Stoner regime, i.e., when the strong exchange interaction renders the system close to the Stoner instability. We show that it is sufficient to sum over the adiabatic paths of the bosonic vector field and, for these paths, the crucial role is played by the Berry phase. Using these results we were able to calculate the magnetic susceptibility of the dot. The latter, in close vicinity of the Stoner instability point, matches very well with the exact solution [I.S. Burmistrov, Y. Gefen, M.N. Kiselev, JETP Lett. 92 (2010) 179]. - Highlights: Black-Right-Pointing-Pointer We consider a conducting QD whose dynamics is governed by exchange interaction. Black-Right-Pointing-Pointer We study the model within the 'Universal Hamiltonian' framework. Black-Right-Pointing-Pointer The ensuing bosonic action is non-abelian (hence non-trivial). Black-Right-Pointing-Pointer We find that the low energy dynamics is governed by a fluctuating Berry phase term. Black-Right-Pointing-Pointer We calculate the partition function and the zero frequency magnetic susceptibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗