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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using #SHAARP package

Electric-dipole optical second harmonic generation (SHG) is a second-order nonlinear process that is widely used as a sensitive probe to detect broken inversion symmetry and local polar order. Analytical modeling of the SHG polarimetry of a nonlinear optical material is essential to extract its point group symmetry and the absolute nonlinear susceptibilities. Current literature on SHG analysis involves numerous approximations and a wide range of (in)accuracies. We have developed an open-source package called the Second Harmonic Analysis of Anisotropic Rotational Polarimetry (#SHAARP.si) which derives analytical and numerical solutions of reflection SHG polarimetry from a single interface (.si) for bulk homogeneous crystals with arbitrary symmetry group, arbitrary crystal orientation, complex and anisotropic linear dielectric tensor with frequency dispersion, a general SHG tensor and arbitrary light polarization. #SHAARP.si enables accurate modeling of polarimetry measurements in reflection geometry from highly absorbing crystals or wedge-shaped transparent crystals. The package is extendable to multiple interfaces.

36 MATERIALS SCIENCE↗
NASA NTRS1987

The bonding of FeN2, FeCO, and Fe2N2 - Model systems for side-on bonding of CO and N2

Qualitative calculations are performed to elucidate the nature of the side-on interaction of both N2 and CO with a single Fe atom. The systems are found to be quite similar, with bonding leading to an increase in the CO or N2 bond length and a decrease in the vibrational frequency. The CO or N2 stretching modes lead to a large dipole derivative along the metal-ligand bond axis. The populations show an almost identical, large donation from the Fe 3d orbitals into the CO or N2 Pi-asterisk. The larger system Fe2N2 is then considered, with the N2 bridging the Fe2, both parallel and perpendicular to the Fe2 bond axis for two different Fe-Fe distances. For FeN2, the shift in the observed N2 frequency is smaller than observed for the alpha state of N2/Fe(111). The shift in the N2 vibrational frequency increases when the N2 interacts with two Fe atoms, either at the Fe-Fe nearest neighbor distance or at the first layer Fe-Fe distance, when the side-on N2 axis is oriented perpendicular to an Fe-Fe bond.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2023

Attosecond probing and control of charge migration in carbon-chain molecule

In quantum mechanics, when an electron is quickly ripped off from a molecule, a superposition of new eigenstates of the cation creates an electron wave packet that governs the charge flow inside, which has been called charge migration (CM). Experimentally, extracting such dynamics at its natural (attosecond) timescale is quite difficult. We report the first such experiment in a linear carbon-chain molecule, butadiyne (C 4 H 2 ), via high-harmonic spectroscopy (HHS). By employing advanced theoretical and computational tools, we showed that the wave packet and the CM of a single molecule are reconstructed from the harmonic spectra for each fixed-in-space angle of the molecule. For this one-dimensional molecule, we calculate the center of charge $\langle$ x $\rangle$ ( t ) to obtain v cm , to quantify the migration speed and how it depends on the orientation angle. The findings also uncover how the electron dynamics at the first few tens to hundreds of attoseconds depends on molecular structure. The method can be extended to other molecules where the HHS technique can be employed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2023

Decadal Changes in the Antarctic Sea Ice Response to the Changing ENSO in the Last Four Decades

Sea ice fraction (SIF) over the Ross/Amundsen/Bellingshausen Sea (RAB) are investigated using the Modern-Era Retrospective Analysis for Research and Application, Version 2 (MERRA-2), focusing on the differences in time-lagged response to ENSO between the late 20th (1980–2000, L20) and the early 21st century (2001–2021, E21). The findings suggest that the typical Antarctic response to ENSO is influenced by changes in ENSO type/intensity, highlighting the need for caution when investigating the Antarctic teleconnection. Time-lagged regressions onto the mature phase of El Niño reveal that the SIF decrease and SST increase over the RAB is relatively weaker in E21 and most pronounced at 0–4 months lag. Conversely, the SIF in L20 continues to decline and reaches its peak at two-season lag (5–7 months). Tropospheric wind, pressure, and wave activity in response to El Niño in L20 show a zonally oriented high/low-pressure areas with two-season lag, enhancing the poleward flow that plays a key role in sea ice melt in the RAB, while this pattern in E21 is insignificant at the same lag. This study suggests that stronger (weaker) and more eastern (central) Pacific ENSOs on average in L20 (E21) are associated with this decadal change in the SIF response to ENSO.

Antarctic sea ice↗
DOE OSTI2020

Microwave-induced selective decomposition of cellulose: Computational and experimental mechanistic study

Understanding microwave-material interactions will help facilitate the utilization of microwave technology in gasification and renewable energy production. In this study, cellulose was used as a model compound to simulate the organic matter in biomass, and its catalytic decomposition under a microwave (MW) field was studied to identify structural changes from the reaction. The study was conducted using a MW source coupled to a fixed-bed gas-flow reactor, mass spectroscopic, and Fourier transform infrared spectroscopy post-reaction analysis. Zeolite 13X was chosen as a microwave absorber to study the catalytic enhancement of the decomposition of cellulose. Density functional theory (DFT) was used to gain insights into the molecular transformations occurring in the presence of a static electric field, which was used to simulate the electric field component of the microwave electromagnetic radiation. Theoretical calculations demonstrated that both the positive and negative portion of the electric field interact with the permanent dipoles of the cellulose effecting the decomposition through the glycosidic bond breaking mechanism. The theoretical result was verified using infrared spectroscopic analysis of the pure cellulose during microwave heating. The theoretical calculations suggest only the positive electric field component may be active for the cellulose decomposition in the presence of Zeolite 13X. Physically mixing Zeolite 13X with the cellulose led to a significant enhancement in the decomposition rate of the glycosidic bond. Zeolite 13X enhanced the glycosidic O-C decomposition at lower MW power (lower temperatures), whereas the O-H functional group required higher MW power (higher temperature) for its decomposition. The DFT study coupled with the reaction studies revealed that the electric field polarizability is dependent upon both the direction and the orientation of the cellulose. Gas products revealed that applying 250 W of MW power led to the production of CO, H 2 , along with some CO 2 , CH 4 , and benzene at 305 °C. Finally, reaction under 500, 750, and 1000 W of power at constant temperature (305 °C) revealed that higher power led to the complete decomposition of cellulose to mostly CO, H 2 , and CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Radial alignment simulation of solar wind streams observed by Pioneers 10 and 11 in 1974

A particularly favorable radial lineup between spacecraft in Earth orbit and Pioneers 10 and 11 (near the ecliptic plane at approximately 5.5 AU and approximately 4.5 AU, respectively) occurred in mid-1974, when the solar corona was in a stable and well-defined warped-dipole configuration. The radial alignment study reported here differs from previous applications of the technique in two respects: (1) It is the first time a two-dimensional (2-D) MHD model has been tested over such a lengthy propagation interval; the 2-D capability is crucial for treatment of the nonradial shearing motions occurring across the stream interface. (2) The three-dimensional (3-D) structure observed in the white light corona at that time is related to the systematic patterns of nonradial flow deflections appearing at the Pioneer corotating interaction region (CIR) fronts. Comparison of predicted and observed flows for pairs of streams in two successive rotations reveals that when the parent coronal hole projects far across the solar equator in a predominantly north-south orientation (i.e., nearest the 2-D idealization), the mapping is accurate down to details of the flow structures. But where the spacecraft tracks along a latitudinal boundary of a hole or the associated stream front is inclined at a shallow angle to the equator, the numerical projections deviate systematically from the observations. Among the sources of error are 3-D dynamical interactions neglected in the model, differential rotation effects, and slow temporal evolution of the coronal structures. A characteristic pattern of north-south and east-west deflections indicative of the 3-D geometry appears across the CIRs, but these patterns evidently reflect primarily the local, as opposed to global, orientation of the 3-D stream fronts. Such patterns appear common in CIRs observed by Pioneer during this period. These findings thus hold special relevance for the analysis of Ulysses observations, since the present coronal configuration is similar to that of 1974.

Pizzo, V. J.↗
NASA NTRS2005

Microsat and Lunar-Based Imaging of Radio Bursts

No present or approved spacecraft mission has the capability to provide high angular resolution imaging of solar or magnetospheric radio bursts or of the celestial sphere at frequencies below the ionospheric cutoff. Here, we describe a MIDEX-class mission to perform such imaging in the frequency range approx. 30 kHz to 15 MHz. This mission, the Solar Imaging Radio Array (SIRA), is solar and exploration-oriented, with emphasis on improved understanding and application of radio bursts associated with solar energetic particle (SEP) events and on tracking shocks and other components of coronal mass ejections (CMEs). SIRA will require 12 to 16 micro-satellites to establish a sufficient number of baselines with separations on the order of kilometers. The constellation consists of microsats located quasi-randomly on a spherical shell, initially of approx. 10 km diameter. The baseline microsat is 3-axis stabilized with body-mounted solar arrays and an articulated, earth pointing high gain antenna. The constellation will likely be placed at L1, which is the preferred location for full-time solar observations. We also discuss briefly follow-on missions that would be lunar-based with of order 10,000 dipole antennas.

interferometry↗
NASA NTRS1998

Internal Dynamics and Boundary Forcing Characteristics Associated with Interannual Variability of the Asian Summer Monsoon

In this paper, we present a description of the internal dynamics and boundary forcing characteristics of two major components of the Asian summer monsoon (ASM), i.e., the South Asian (SAM) and the Southeast-East Asian monsoon (SEAM). The description is based on a new monsoon-climate paradigm in which the variability of ASM is considered as the outcome of the interplay of a "fast" and an "intermediate" monsoon subsystem, under the influenced of the "slow" varying external forcings. Two sets of regional monsoon indices derived from dynamically consistent rainfall and wind data are used in this study. For SAM, the internal dynamics is represented by that of a "classical" monsoon system where the anomalous circulation is governed by Rossby-wave dynamics, i.e., generation of anomalous vorticity induced by an off-equatorial heat source is balanced by planetary vorticity advection. On the other hand, the internal dynamics of SEAM is characterized by a "hybrid" monsoon system featuring multi-cellular meridional circulation over the East Asian section, extending from the deep tropics to midlatitudes. These meridional-cells link tropical heating to extratropical circulation system via the East Asian jetstream, and are responsible for the characteristic occurrences of zonally oriented anomalous rainfall patterns over East Asian and the subtropical western Pacific. In the extratropical regions, the major upper level vorticity balance is by anomalous vorticity advection and generation by the anomalous divergent circulation. A consequence of this is that compared to SAM, the SEAM is associated with stronger teleconnection patterns to regions outside the ASM. A strong SAM is linked to basin-scale sea surface temperature (SST) fluctuation with significant signal in the equatorial eastern Pacific. During the boreal spring SST warming in the Arabian Sea and the subtropical western Pacific may lead to a strong SAM. For SEAM, interannual variability is tied to SSTA over the Sea of Japan and the South China Sea regions, while the linkage to equatorial basin-scale SSTA is weak at best. A large scale SSTA dipole with warming (cooling) in the subtropical central (eastern) Pacific foreshadows a strong SEAM.

Lau, K.- M.↗
DOE OSTI2021

Designing Anion-Exchange Ionomers with Oriented Nanoscale Phase Separation at a Silver Interface

We report performance of polymer electrolyte-based energy systems is significantly impacted by transport within the electrode catalyst layer, where ionomer thin films coat catalyst particles. Proton exchange ionomer thin films have been thoroughly characterized, but few studies have critically examined anion-exchange ionomer (AEI) thin films. Further, none have reported nanoscale phase separation for hydrocarbon AEIs, which is critical to mitigate transport resistances. In this work, a set of hydrocarbon-based AEIs with nanoscale phase separation are developed from tunable block copolymer systems composed of polyisoprene (PIp) and polychloromethylstyrene (PCMS). The effect of the PIp/PCMS ratio, architecture, and thickness on the thin-film morphology of the neutral block copolymer precursors on silicon and silver substrates is investigated using grazing-incidence small-angle X-ray scattering (GISAXS) and atomic force microscopy (AFM). AEIs are prepared by quaternizing with trimethylamine or methylpiperidine and their cation-dependent morphology is characterized at 60 °C and 95% RH. A perpendicularly aligned morphology is observed on silver, while no phase separation is observed on silicon, indicating that silver-polymer interfacial interactions drive phase separation. After quaternization, dipole-dipole interactions induce some disorder, but nanoscale phase separation is still maintained. GISAXS patterns are modeled using a Unified Fit approach to understand water uptake and swelling, and recommendations for AEI design are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Contributions of Spherical Harmonics to Magnetic and Gravitational Fields

Gravitational forces are of cardinal importance in the dynamics of spacecraft; magnetic attractions sometime play a significant role also, as was the case with the Long Duration Exposure Facility, and as is now true for the first segment of Space Station Freedom. Both satellites depend on gravitational moment and a device known as a magnetic damper to stabilize their orientation. Magnetic fields are mathematically similar to gravitational fields in one important respect: each can be regarded as a gradient of a potential function that, in turn, can be described as an infinite series of spherical harmonics. Consequently, the two fields can be computed, in part, with quantities that need only be evaluated once, resulting in a savings of time when both fields are needed. The objective of this material is to present magnetic field and gravitational force expressions, and point out the terms that belong to both this is accomplished in Section 1 and 2. Section 3 contains the deductive reasoning with which one obtains the expressions of interest. Finally, examples in Section 4 show these equations can be used to reproduce others that arise in connection with special cases such as the magnetic field produced by a tilted dipole, and gravitational force exerted by an oblate spheroid. The mathematics are discussed in the context of terrestrial fields; however, by substituting appropriate constants, the results can be made applicable to fields belonging to other celestial bodies. The expressions presented here share the characteristics of algorithms set forth for computing gravitational force. In particular, computation is performed speedily by means of recursion formulae, and the expressions do not suffer from the shortcoming of a singularity when evaluated at points that lie on the polar axis.

Roithmayr, Carlos M.↗
DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast X-ray spectroscopy

In this work, we report on carbon monoxide desorption and oxidation induced by 400 nm femtosecond laser excitation on the O/Ru(0001) surface probed by time-resolved X-ray absorption spectroscopy (TR-XAS) at the carbon K-edge. The experiments were performed under constant background pressures of CO (6x10 -8 Torr) and O 2 (3x10 -8 Torr). Under these conditions, we detect two transient CO species with narrow 2π* peaks, suggesting little 2π* interaction with the surface. Based on polarization measurements, we find that these two species have opposing orientations: (1) CO favoring a more perpendicular orientation and (2) CO favoring a more parallel orientation with respect to the surface. We also directly detect gas-phase CO 2 using a mass spectrometer and observe weak signatures of bent adsorbed CO 2 at slightly higher X-ray energies than the 2π* region. These results are compared to previously reported TR-XAS results at the O K-edge where the CO background pressure was three times lower (2x10 -8 Torr) while maintaining the same O 2 pressure. At the lower CO pressure, in the CO 2π* region, we observed adsorbed CO and a distribution of OC-O bond lengths close to the CO oxidation transition state, with little indication of gas-like CO. The shift towards 'gas-like' CO species may be explained by the higher CO exposure, which blocks O adsorption, decreasing O coverage and increasing CO coverage. These effects decrease the CO desorption barrier through dipole-dipole interaction, while simultaneously increasing the CO oxidation barrier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electrostatic Asymmetry of Wurtzite Nanocrystals and Resulting Photocatalytic Properties

Efficient light absorption and high energy of charge carriers of zinc cadmium sulfide (ZCS) make this semiconductor attractive for many photocatalytic reactions. Despite marked successes in shape-controlled synthesis of ZCS central to their photocatalytic performance, recombination of charge carriers as they migrate through the nanoscale particles results in losses of excitation energy, markedly reducing the photocatalytic activity of ZCS and other heterogeneous photocatalysts. Here, in this study, we show that the electrostatic asymmetry of nanostructures, previously discovered for nearly spherical nanoparticles, also manifests in wurtzite ZCS with planar geometry. The electrostatic asymmetry assists charge separation and substantially increases the yield of photocatalytic reactions in monocrystalline ZCS. The synthesized ZCS nanorods and nanoplates with identical chemical composition were found to have markedly different photocatalytic activity for evolution of hydrogen in water. Despite much smaller specific surface areas, the ~500 nm wide nanoplates displayed a hydrogen evolution rate 12 times higher than the ~35 nm long nanorods, also outperforming other ZCS photocatalysts. Experimental and computational data indicate that the homo- and heterojunction-free ZCS nanoplates with continuous wurtzite lattice behave essentially as nanoscale dipoles with intrinsic dipole moment as high as 48.39 D per unit cell. Electric-field-directed migration of charge carriers stimulates their localization on opposite parts of the nanoplates. Direct imaging of the intraparticle electrical field using off-axis electron holography confirmed their electrostatic asymmetry. Polarization-enhanced charge separation provides a new pathway to efficient and stable photocatalysts for sustainable energy technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Measurement of the Primary Beam of the Tianlai Cylindrical Antenna Using an Unmanned Aerial Vehicle

The Tianlai Cylinder Pathfinder Array consists of three adjacent cylindrical reflectors fixed on the ground, each 40 m long and 15 m wide, with the cylinder axis oriented along the North–South (N–S) direction. Dual linear polarization feeds are distributed along the focus line, parallel to the cylinder axis. Measurement of the primary beam profile of these cylindrical reflectors is difficult, as they are too large to be placed in an anechoic chamber. While the beam profile along the East–West (E–W) direction can be measured with the transit observations of bright astronomical radio sources, the beam profile along the N–S direction remains very uncertain. Here, we present a preliminary measurement of the beam profile of the Tianlai cylindrical antenna along both the N–S direction and E–W direction in the frequency range of 700–800 MHz, using a calibrator source carried by an unmanned aerial vehicle (UAV) flying in the far field. The beam profile of the Tianlai cylindrical antenna is determined from the analysis of the auto-correlation signals from the cylinder array correlator, taking into account the emitter antenna beam profile, itself measured with a dipole antenna on the ground. The accuracy of the UAV-based determination of the cylinder beam profiles is validated by comparing the results with the one derived from bright astronomical source transits, and with simulated beams.

Li, Jixia [Chinese Academy of Sciences (CAS), Beij↗
NASA NTRS2013

Dynamics and Control of a Disordered System in Space

In this paper, we present some ideas regarding the modeling, dynamics and control aspects of granular spacecraft. Granular spacecraft are complex multibody systems composed of a spatially disordered distribution of a large number of elements, for instance a cloud of N grains in orbit, with N greater than 10(exp 3). These grains can be large (Cubesat-size) or small (mm-size), and can be active, i.e., a fully equipped vehicle capable sensing their own position and attitude, and enabled with propulsion means, or entirely passive. The ultimate objective would be to study the behavior of the single grains and of large ensembles of grains in orbit and to identify ways to guide and control the shape of a cloud composed of these grains so that it can perform a useful function in space, for instance, as an element of an optical imaging system for astrophysical applications. This concept, in which the aperture does not need to be continuous and monolithic, would increase the aperture size several times compared to large NASA observatories such as ATLAST, allowing for a true Terrestrial Planet Imager that would be able to resolve exo-planet details and do meaningful spectroscopy on distant world. In the paper, we address the modeling and autonomous operation of a distributed assembly (the cloud) of large numbers of highly miniaturized space-borne elements (the grains). A multi-scale, multi-physics model is proposed of the dynamics of the cloud in orbit, as well as a control law for cloud shape maintenance, and preliminary simulation studies yield an estimate of the computational effort, indicating a scale factor of approximately N(exp 1.4) as a function of the number of grains. A granular spacecraft can be defined as a collection of a large number of space-borne elements (in the 1000s) designed and controlled such that a desirable collective behavior emerges, either from the interactions among neighboring grains, and/or between the grains and the environment. In this paper, each grain is considered to be a highly miniaturized spacecraft which has limited size and mass, hence it has limited actuation, limited propulsive capability, limited power, limited sensing, limited communication, limited computational resources, limited range of motion, limited lifetime, and may be expendable. The modeling and dynamics of clouds of vehicles is more challenging than with conventional vehicles because we are faced with a probabilistic vehicle composed of a large number of physically disconnected vehicles. First, different scales of motion occur simultaneously in a cloud: translations and rotations of the cloud as a whole (macro-dynamics), relative rotation and translation of one cloud member with respect to another (meso-dynamics), and individual cloud member dynamics (micro-dynamics). Second, the control design needs to be tolerant of the system complexity, of the system architecture (centralized vs. decentralized large scale system control) as well as robust to un-modeled dynamics and noise sources. Figure 1, top left, shows the kinematic parameters of a 1000 element cloud in orbit. The motion of the system is described with respect to a local vertical-local horizontal (LV-LH) orbiting reference frame (x,y,z)=F(sub ORF) of origin O(sub ORF) which rotates with mean motion omega and orbital semi-major axis R(sub 0). The orbital geometry at the initial time is defined in terms of its six orbital elements, and the orbital dynamics equation for point O(sub ORF) is propagated forward in time under the influence of the gravitational field of the primary and other external perturbations, described below. The origin of this frame coincides with the initial position of the center of mass of the system, and the coordinate axes are z along the local vertical, x toward the flight direction, and y in the orbit normal direction. The assumptions we used to model the dynamics are as follows: 1) The inertial frame is fixed at Earth's center. 2) The orbiting Frame ORF follows Keplerian orbit. 3) the cloud system dynamics is referred to ORF. 4) the attitude of each grain uses the principal body frame as body fixed frame. 5) the atmosphere is assumed to be rigidly rotating with the Earth. Regarding the grains forming the cloud: 1) each grain is modeled as a rigid body; 2) a simple attitude estimator provides attitude estimates, 3) a simple guidance logic commands the position and attitude of each grain, 4) a simple local feedback controller based on PD control of local states is used to stabilize the attitude of the vehicle. Regarding the cloud: 1) the cloud as a whole is modeled as an equivalent rigid body in orbit, and 2) an associated graph establishes agent connectivity and enables coupling between modes of motion at the micro and macro scales; 3) a simple guidance and estimation logic is modeled to estimate and command the attitude of this equivalent rigid body; 4) a cloud shape maintenance controller is based on the dynamics of a stable virtual truss in the orbiting frame. Regarding the environmental perturbations acting on the cloud: 1) a non-spherical gravity field including JO (Earth's spherical field) zonal component, J2 (Earth's oblateness) and J3 zonal components is implemented; 2) atmospheric drag is modeled with an exponential model; 3) solar pressure is modeled assuming the Sun is inertially fixed; and 4) the Earth's magnetic field is model using an equivalent dipole model. The equations of motion are written in a referential system with respect to the origin of the orbiting frame and the state is propagated forward in time using an incremental predictor-corrector scheme. A representative cloud with varying number of grains is simulated to identify the limitations in computation time as the number of grains grows. We derive a control law to track a desired surface in the ORF (equivalently to maintain a reference cloud shape) by defining an error from a desired surface shape, and designing a control law that is exponentially stable and reduces the tracking error to zero. Figure 1 (top right) shows a comparison of various requirements for simulation of single spacecraft vs. granular spacecraft, indicating the high degree of complexity that needs to be taken into consideration. The ORF components of control force required by one of the grains is, for this particular case, in the micro-Newton range. However, no attempt has been made yet to reconfigure (or re-orient) the cloud configuration internally, for which forces in the milli-Newton level are expected, depending on the time required to do the reconfiguration. Figure 1, bottom, shows the computation time as a function of the number of grains, indicating an order N(exp 1.43) scaling on a 8 Gb, 1067 MHz RAM MacOSX computer with a 3.06 GHz Intel Core 2 Duo processor. With this metric, the same simulation for a system of N=1000 grains would take 5.4 hours, and 146 hours (i.e., 6 days) for a system with N=10,000 grains. Therefore, efficient ways to simulate this complex system, where not only the time scales of natural system dynamics, but also the sampling times of the Guidance, Navigation, and Control are included, remain to be explored. Additional details on the cloud modeling, dynamics, and control will be described in the paper.

simulation↗
DOE OSTI2020

Pseudospin versus magnetic dipole moment ordering in the isosceles triangular lattice material K 3 Er(VO 4 ) 2

Spin- 1 / 2 antiferromagnetic triangular lattice models are paradigms of geometrical frustration, revealing very different ground states and quantum effects depending on the nature of anisotropies in the model. Due to strong spin orbit coupling and crystal field effects, rare-earth ions can form pseudospin- 1 / 2 magnetic moments with anisotropic single-ion and exchange properties. Thus, rare-earth-based triangular lattices enable the exploration of this interplay between frustration and anisotropy. Here we study one such case, the rare-earth double vanadate glaserite material K 3 Er ( VO 4 ) 2 , which is a quasi-two-dimensional (2D) isosceles triangular antiferromagnet. Our specific heat and neutron powder diffraction data from K 3 Er ( VO 4 ) 2 reveal a transition to long range magnetic order at T N = 155 ± 5 mK which accounts for all R ln 2 entropy. Furthermore, we observe what appears to be a coexistence of three-dimensional (3D) and quasi-2D order below T N . The quasi-2D order leads to an anisotropic Warren-like peak profile for ( h k 0 ) reflections, while the 3D order is best-described by layers of antiferromagnetic b -aligned moments alternating with layers of zero moment. Our magnetic susceptibility data reveal that Er 3 + takes on a strong X Y single-ion anisotropy in K 3 Er ( VO 4 ) 2 , leading to vanishing moments when pseudospins are oriented along c . Thus, the magnetic structure, when considered from the pseudospin point of view could comprise of alternating layers of b -axis and c -axis aligned antiferromagnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Nanoscale Control of Polar Surface Phases in Layered van der Waals CuInP 2 S 6

Antiferroelectric (AFE) materials, in which alternating dipole moments cancel out to a zero net macroscopic polarization, can be used for high-density energy storage and memory applications. The AFE phase can exist in bulk CuInP 2 Se 6 , CuBiP 2 S 6 , and a few other transition-metal thiophosphates below 200 K. The required low temperature poses challenges for practical applications. In this work, we report the coexistence of ferrielectric (FE) states and a stable surface phase that does not show piezoelectric response (“zero-response phase”) in bulk CuInP 2 S 6 at room temperature. Using piezoresponse force microscopy (PFM) tomographic imaging together with density functional theory, we find that direct and alternating voltages can locally and stably convert FE to zero-response phases and vice versa. While PFM loops show pinched hystereses reminiscent of antiferroelectricity, PFM tomography reveals that the zero-response areas form only on top of the FE phase in which the polarization vector is pointing up. Theoretical calculations suggest that the zero-response phase may correspond to AFE ordering where stacked CuInP 2 S 6 layers have alternating polarization orientations thereby leading to a net-zero polarization. Consistent with experimental findings, theory predicts that the FE polarization pointing down is robust up to the top surface, whereas FE polarization pointing up energetically favors the formation of an AFE surface layer, whose thickness is likely to be sensitive to local strains. AFE order is likely to be more robust against detrimental size effects than polar order, therefore providing additional opportunities to create multifunctional heterostructures with 2D electronic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗