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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C 36 Fullerene and an Iron Porphyrin Model Complex

We present three distinct examples where phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wave function with essential symmetry breaking. Essential symmetry breaking was first introduced by Lee and Head-Gordon [ Phys. Chem. Chem. Phys. 2019, 21, 4763-4778, 10.1039/C8CP07613H]. We utilized essential complex and time-reversal symmetry breaking with ph-AFQMC to compute the triplet–singlet energy gap in the TS12 set. We found statistically better performance of ph-AFQMC with complex-restricted orbitals than with spin-unrestricted orbitals. We then showed the utilization of essential spin symmetry breaking when computing the singlet–triplet gap of a known biradicaloid, C 36 . ph-AFQMC with spin-unrestricted Hartree–Fock (ph-AFQMC+UHF) fails catastrophically even with spin-projection and predicts no biradicaloid character. With approximate Brueckner orbitals obtained from regularized orbital-optimized second-order Møller–Plesset perturbation theory (κ-OOMP2), ph-AFQMC quantitatively captures strong biradicaloid character of C 36 . Lastly, we applied ph-AFQMC to the computation of the quintet–triplet gap in a model iron porphyrin complex where brute-force methods with a small active space fail to capture the triplet ground state. We show unambiguously that neither triplet nor quintet is strongly correlated using UHF, κ-OOMP2, and coupled-cluster with singles and doubles (CCSD) performed on UHF and κ-OOMP2 orbitals. There is no essential symmetry breaking in this problem. By virtue of this, we were able to perform UHF+ph-AFQMC reliably with a cc-pVTZ basis set and predicted a triplet ground state for this model geometry. The largest ph-AFQMC in this work correlated 186 electrons in 956 orbitals. Our work highlights the utility, scalability, and accuracy of ph-AFQMC with a single-determinant trial wave function with essential symmetry breaking for systems mainly dominated by dynamical correlation with little static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

National Aero-Space Plane technology development overview

The paper discusses the management structure and organization that was developed in early 1986 to focus the national technology resource pool on the enabling technologies for the NASP. The NASP program is developing technologies in parallel with total system studies that are aimed at single stage to orbit (SSTO) capability. In order to manage the technology development seven teams were established by discipline and charged with the task of recommending specific programs to be funded by the NASP Joint Program Office (JPO). The teams were staffed by representatives from NASA Research Centers, Johns Hopkins University, and the Air Force Laboratories at Wright-Patterson AFB. In addition several special teams were established to recommend development programs for specific areas of technical concern that became apparent when the total system studies identified the technology to be critical and sensitive in the analysis that would enable a single stage to orbit vehicle.

Wright, Howard T.↗
NASA NTRS1999

A Survey of Radiation Measurements Made Aboard Russian Spacecraft in Low-Earth Orbit

The accurate prediction of ionizing radiation exposure in low-Earth orbit is necessary in order to minimize risks to astronauts, spacecraft and instrumentation. To this end, models of the radiation environment, the AP-8 trapped proton model and the AE-8 trapped electron model, have been developed for use by spacecraft designers and mission planners. It has been widely acknowledged for some time now by the space radiation community that these models possess some major shortcomings. Both models cover only a limited trapped particle energy region and predictions at low altitudes are extrapolated from higher altitude data. With the launch of the first components of the International Space Station with numerous constellations of low-Earth orbit communications satellites now being planned and deployed, the inadequacies of these trapped particle models need to be addressed. Efforts are now underway both in the U.S. and in Europe to refine the AP-8 and AE-8 trapped particle models. This report is an attempt to collect a significant fraction of data for use in validation of trapped radiation models at low altitudes.

Benton, E. R.↗
NASA NTRS2009

ARTEMIS: The First Mission to the Lunar Libration Orbits

The ARTEMIS mission will be the first to navigate to and perform stationkeeping operations around the Earth-Moon L1 and L2 Lagrangian points. The NASA Goddard Space Flight Center (GSFC) has previous mission experience flying in the Sun-Earth L1 (SOHO, ACE, WIND, ISEE-3) and L2 regimes (WMAP) and have maintained these spacecraft in libration point orbits by performing regular orbit stationkeeping maneuvers. The ARTEMIS mission will build on these experiences, but stationkeeping in Earth-Moon libration orbits presents new challenges since the libration point orbit period is on the order of two weeks rather than six months. As a result, stationkeeping maneuvers to maintain the Lissajous orbit will need to be performed frequently, and the orbit determination solutions between maneuvers will need to be quite accurate. The ARTEMIS mission is a collaborative effort between NASA GSFC, the University of California at Berkeley (UCB), and the Jet Propulsion Laboratory (JPL). The ARTEMIS mission is part of the THEMIS extended mission. ARTEMIS comprises two of the five THEMIS spacecraft that will be maneuvered from near-Earth orbits into lunar libration orbits using a sequence of designed orbital maneuvers and Moon & Earth gravity assists. In July 2009, a series of orbit-raising maneuvers began the proper orbit phasing of the two spacecraft for the first lunar flybys. Over subsequent months, additional propulsive maneuvers and gravity assists will be performed to move each spacecraft though the Sun-Earth weak stability regions and eventually into Earth-Moon libration point orbits. We will present the overall orbit designs for the two ARTEMIS spacecraft and provide analysis results of the 3/4-body dynamics, and the sensitivities of the trajectory design to both · maneuver errors and orbit determination errors. We will present results from the. initial orbit-raising maneuvers.

Woodward, Mark↗
NASA NTRS2006

Orbiter Return-To-Flight Entry Aeroheating

The Columbia accident on February 1, 2003 began an unprecedented level of effort within the hypersonic aerothermodynamic community to support the Space Shuttle Program. During the approximately six month time frame of the primary Columbia Accident Investigation Board activity, many technical disciplines were involved in a concerted effort to reconstruct the last moments of the Columbia and her crew, and understand the critical events that led to that loss. Significant contributions to the CAIB activity were made by the hypersonic aerothermodynamic community(REF CAIB) in understanding the re-entry environments that led to the propagation of an ascent foam induced wing leading edge damage to a subsequent breech of the wing spar of Columbia, and the subsequent breakup of the vehicle. A core of the NASA hypersonic aerothermodynamics team that was involved in the CAIB investigation has been combined with the United Space Alliance and Boeing Orbiter engineering team in order to position the Space Shuttle Program with a process to perform in-flight Thermal Protection System damage assessments. This damage assessment process is now part of the baselined plan for Shuttle support, and is a direct out-growth of the Columbia accident and NASAs response. Multiple re-entry aeroheating tools are involved in this damage assessment process, many of which have been developed during the Return To Flight activity. In addition, because these aeroheating tools are part of an overall damage assessment process that also involves the thermal and stress analyses community, in addition to a much broader mission support team, an integrated process for performing the damage assessment activities has been developed by the Space Shuttle Program and the Orbiter engineering community. Several subsets of activity in the Orbiter aeroheating communities support to the Return To Flight effort have been described in previous publications (CFD?, Cavity Heating? Any BLT? Grid Generation?). This work will provide a description of the integrated process utilized to perform Orbiter tile damage assessment, and in particular will seek to provide a description of the integrated aeroheating tools utilized to perform these assessments. Individual aeroheating tools will be described which provide the nominal re-entry heating environment characterization for the Orbiter, the heating environments for tile damage, heating effects due to exposed Thermal Protection System substrates, the application of Computational Fluid Dynamics for the description of tile cavity heating, and boundary layer transition prediction. This paper is meant to provide an overall view of the integrated aeroheating assessment process for tile damage assessment as one of a sequence of papers on the development of the boundary layer transition prediction capability in support of Space Shuttle Return To Flight efforts.

Campbell, Charles H.↗
NASA NTRS1992

Robotic planetary mission benefits from nuclear electric propulsion

Several interesting planetary missions are either enabled or significantly enhanced by nuclear electric propulsion (NEP) in the 50 to 100 kW power range. These missions include a Pluto Orbiter/Probe with an 11-year flight time and several years of operational life in orbit versus a ballistic very fast (13 km/s) flyby which would take longer to get to Pluto and would have a very short time to observe the planet. (A ballistic orbiter would take about 40 years to get to Pluto). Other missions include a Neptune Orbiter/Probe, a Jupiter Grand Tour orbiting each of the major moons in order, an Uranus Orbiter/Probe, a Multiple Mainbelt Asteroid Rendezvous orbiting six selected asteroids, and a Comet Nucleus Sample Return. This paper discusses potential missions and compares the nuclear electric propulsion option to the conventional ballistic approach on a parametric basis.

Kelley, James H.↗
DOE OSTI2022

Magnetic anisotropy in two-orbital models

Motivated by the recent first-principle discovery of giant perpendicular magnetic anisotropy (PMA) in Fe/III–V nitride thin films, we theoretically study magnetic crystalline anisotropy(MCA) in a series of lattices with trigonal symmetry. Due to the trigonal crystal field, MCA in these lattices is dominated by first-order perturbation of the spin–orbit coupling (SOC) in the atomic limit, instead of second-order in conventional transition metal materials. In particular, the proportionality between MCA and SOC is robust in Kagome and pyrochlore lattices due to the flat bands therein. While in triangle lattice the second-order relation is restored under the bandwidth effect. Furthermore, these findings give rise to a new understanding of magnetic anisotropy and provide a guide for the future hunting of high PMA materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Spin-Orbit-Lattice Entangled State in A 2 ⁢MgReO 6 (A = Ca, Sr, Ba) Revealed by Resonant Inelastic X-Ray Scattering

The 5d 1 ordered double perovskites present an exotic playground for studying novel multipolar physics due to large spin-orbit coupling. Here, we present Re L 3 edge resonant inelastic Xray scattering (RIXS) results that reveal the presence of the dynamic Jahn-Teller effect in the A 2 MgReO 6 (A = Ca, Sr, Ba) family of 5d 1 double perovskites. The spin-orbit excitations in these materials show a strongly asymmetric lineshape and exhibit substantial temperature dependence, indicating that they are dressed with lattice vibrations. Our experimental results are explained quantitatively through a RIXS calculation based on a spin-orbit-lattice entangled electronic ground state with the dynamic Jahn-Teller effect taken into consideration. We find that the spin-orbitlattice entangled state is robust against magnetic and structural phase transitions as well as against significant static Jahn-Teller distortions. Our results illustrate the importance of including vibroniccoupling for a complete description of the ground state physics of 5d 1 double perovskites.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

Aerocapture Trajectory Design for Uranus Orbiter

Introduction: The recently released National Academies Planetary Science and Astrobiology Decadal Survey 2023-2032 [1] identified the Ice Giants as the top priority science destination. While the survey acknowledged the potential for either a Uranus Orbiter and Probe (UOP) mission or a Neptune-Triton Odyssey mission, it ultimately identified the former as the highest priority new flagship mission. UOP missions calls for a launch window of opportunity between 2031-2038 with 12-15 year interplanetary cruise time along with a fully-propulsive Uranus Orbit Insertion burn on the order of a few km/s. However, a mission to Uranus with the same science payload could utilize aerocapture for orbit insertion to achieve both a significant reduction in the interplanetary cruise time and reduction in propulsive burn costs. Why Aerocapture: Aerocapture is a promising propellant and time-saving orbital insertion technique for planetary destinations with an atmosphere. Although not flight-proven, previous aerocapture systems studies in the literature have demonstrated both the validity and robustness of the technique at various planetary destinations. With respect to the Ice Giant planets, Neptune has seen more of the analysis in the literature. For science missions at Neptune, aerocapture can enable 1.4 times more delivered mass to orbit than an all-propulsive mission for the same launch vehicle while reducing interplanetary cruise times by more than 3 years [2] Additionally with modern guidance and control, Neptune aerocapture with blunt-body aeroshells is realizable [3][4]. There are limited papers in the literature investigating Uranus aerocapture with those available providing a preliminary feasibility assessment [5]. Consequently, the two-year funded NASA Space Technology Mission Directorate (STMD)-funded project, titled Aerocapture System as an Enabling Technology for Ice Giants Missions, aims to mature the analysis and technology state of Uranus aerocapture. Trajectory Design: This paper presents the current state of the trajectory design in support of the new aerocapture project. The project design philosophy is inspired from recent Neptune aerocapture studies, which employed modern guidance and control, in the sense that blunt-body aeroshells are analyzed. An assessment of the theoretical flight path angle corridor width is conducted for a range of ballistic coefficients and lift-to-drag ratios for both Space Launch System and Falcon Heavy Launch Vehicle interplanetary trajectory solutions. The results from the corridor width assessment provide an assessment of the aerocapture design-space and qualitative metrics on trajectory design considerations. The Program to Optimize Simulated Trajectories II (POST2) is utilized to run Monte Carlo simulations of Uranus aerocapture three-degree-of-freedom bank angle modulated trajectories using a closed-loop numerical-predictor corrector guidance algorithm. UranusGRAM 2021 is utilized as the atmospheric model [6]. A Uranus-developed aerodatabase, originally derived from Mars Science Laboratory (MSL), is utilized to provide vehicle aerodynamics over a wide range of hypersonic flow regimes. A MSL-derived 70 deg 4.5m diameter sphere-cone aeroshell that houses the UOP payload mass is assumed. Robustness testing and performance analysis is conducted, including the assessment of entry state errors, atmosphere density variations, and aerodynamic dispersions. Post-aerocapture Delta-V and aerothermal statistics are formulated into propellant mass and TPS requirements. The results presented in the paper will demonstrate the trajectory viability of Uranus aerocapture. Preliminary Results: Preliminary trajectory design results indicates successful Uranus aerocapture with a blunt-body aeroshell housing the same payload mass as the UOP mission from an Earth-to-Uranus interplanetary trajectory arriving in less than 7 years. From this interplanetary trajectory, aerocapture provides an orbit insertion Delta-V capability of 6.9 km/s requiring less than 300 m/s for post-aerocapture correction burns (15% of wet mass allocated to propellant). To put this into perspective, the UOP study utilized an Earth-to-Uranus trajectory that arrives in 13 years and requires more than 1000 m/s for fully-propulsive orbit insertion (40% of wet mass allocated to propellant). Achieving the same 6.9 km/s Delta-V capability fully-propulsively is mass prohibitive (97% of wet mass allocated to propellant). Nevertheless, aerocapture has the potential to reduce interplanetary transit times to Uranus by half while delivering the same payload mass to orbit in a reduced propellant mass footprint.

Rohan Deshmukh↗
NASA NTRS1992

Orbit-determination performance of Doppler data for interplanetary cruise trajectories. Part 2: 8.4-GHz performance and data-weighting strategies

A consider error covariance analysis was performed in order to investigate the orbit-determination performance attainable using two-way (coherent) 8.4-GHz (X-band) Doppler data for two segments of the planned Mars Observer trajectory. The analysis includes the effects of the current level of calibration errors in tropospheric delay, ionospheric delay, and station locations, with particular emphasis placed on assessing the performance of several candidate elevation-dependent data-weighting functions. One weighting function was found that yields good performance for a variety of tracking geometries. This weighting function is simple and robust; it reduces the danger of error that might exist if an analyst had to select one of several different weighting functions that are highly sensitive to the exact choice of parameters and to the tracking geometry. Orbit-determination accuracy improvements that may be obtained through the use of calibration data derived from Global Positioning System (GPS) satellites also were investigated, and can be as much as a factor of three in some components of the spacecraft state vector. Assuming that both station-location errors and troposphere calibration errors are reduced simultaneously, the recommended data-weighting function need not be changed when GPS calibrations are incorporated in the orbit-determination process.

Ulvestad, J. S.↗
DOE OSTI2020

Prediction of giant and ideal Rashba-type splitting in ordered alloy monolayers grown on a polar surface

Abstract A large and ideal Rashba-type spin-orbit splitting is desired for the applications of materials in spintronic devices and the detection of Majorana fermions in solids. Here, we propose an approach to achieve giant and ideal spin-orbit splittings through a combination of ordered surface alloying and interface engineering, that is, growing alloy monolayers on an insulating polar surface. We illustrate this unique strategy by means of first-principle calculations of buckled hexagonal monolayers of SbBi and PbBi supported on Al2O3(0001). Both systems display ideal Rashba-type states with giant spin-orbit splittings, characterized with energy offsets over 600 meV and momentum offsets over 0.3 Å−1, respectively. Our study thus points to an effective way of tuning spin-orbit splitting in low-dimensional materials to draw immediate experimental interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

A fully self-consistent density-functional theory (DFT) with improved functionals is used herein to provide a comprehensive account of structural, electronic, and optical properties of C 3 N 4 polymorphs. Using our recently developed van Leeuwen-Baerends (vLB) corrected local-density approximation (LDA), we implemented LDA + vLB within full-potential N th -order muffin-tin orbital (FP-NMTO) method and show that it improves structural properties and band gaps compared to semi-local functionals (LDA/GGA). We demonstrate that the LDA + vLB predicts band-structure and work-function for well-studied 2D-graphene and bulk-Si in very good agreement with experiments, and more exact hybrid functional (HSE) calculations as implemented in the Quantum-Espresso (QE) package. The structural and electronic-structure (band gap) properties of C 3 N 4 polymorphs calculated using FP-NMTO-LDA + vLB is compared with more sophisticated hybrid-functional calculations. We also perform detailed investigation of photocatalytic behavior using QE-HSE method of C 3 N 4 polymorphs through work-function, band (valence and conduction) position with respect to water reduction and oxidation potential. Our results show $γ$-C 3 N 4 as the best candidate for photocatalysis among all the C 3 N 4 polymorphs but it is dynamically unstable at ‘zero’ pressure. We show that $γ$-C 3 N 4 can be stabilized under hydrostatic-pressure, which improves its photocatalytic behavior relative to water reduction and oxidation potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Powerful Organic Molecular Oxidants and Reductants Enable Ambipolar Injection in a Large-Gap Organic Homojunction Diode

Doping has proven to be a critical tool for enhancing the performance of organic semiconductors in devices like organic light-emitting diodes. However, the challenge in working with high-ionization-energy (IE) organic semiconductors is to find p-dopants with correspondingly high electron affinity (EA) that will improve the conductivity and charge carrier transport in a film. Here, we use an oxidant that has been recently recognized to be a very strong p-type dopant, hexacyano-1,2,3-trimethylene-cyclopropane (CN6-CP). The EA of CN6-CP has been previously estimated via cyclic voltammetry to be 5.87 eV, almost 300 meV higher than other known high-EA organic molecular oxidants. We measure the frontier orbitals of CN6-CP using ultraviolet and inverse photoemission spectroscopy techniques and confirm a high EA value of 5.88 eV in the condensed phase. The introduction of CN6-CP in a film of large-band-gap, large-IE phenyldi(pyren-1-yl)phosphine oxide (POPy 2 ) leads to a significant shift of the Fermi level toward the highest occupied molecular orbital and a 2 orders of magnitude increase in conductivity. Using CN6-CP and n-dopant (pentamethylcyclopentadienyl)(1,3,5-trimethylbenzene)ruthenium (RuCp*Mes)2, we fabricate a POPy 2 -based rectifying p–i–n homojunction diode with a 2.9 V built-in potential. Blue light emission is achieved under forward bias. Furthermore, this effect demonstrates the dopant-enabled hole injection from the CN6-CP-doped layer and electron injection from the (RuCp*Mes) 2 -doped layer in the diode.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Observation of current-induced switching in non-collinear antiferromagnetic IrMn 3 by differential voltage measurements

There is accelerating interest in developing memory devices using antiferromagnetic (AFM) materials, motivated by the possibility for electrically controlling AFM order via spin-orbit torques, and its read-out via magnetoresistive effects. Recent studies have shown, however, that high current densities create non-magnetic contributions to resistive switching signals in AFM/heavy metal (AFM/HM) bilayers, complicating their interpretation. Here we introduce an experimental protocol to unambiguously distinguish current-induced magnetic and nonmagnetic switching signals in AFM/HM structures, and demonstrate it in IrMn 3 /Pt devices. A six-terminal double-cross device is constructed, with an IrMn 3 pillar placed on one cross. The differential voltage is measured between the two crosses with and without IrMn 3 after each switching attempt. For a wide range of current densities, reversible switching is observed only when write currents pass through the cross with the IrMn 3 pillar, eliminating any possibility of non-magnetic switching artifacts. Micromagnetic simulations support our findings, indicating a complex domain-mediated switching process.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chiral structures of electric polarization vectors quantified by X-ray resonant scattering

Resonant elastic X-ray scattering (REXS) offers a unique tool to investigate solid-state systems providing spatial knowledge from diffraction combined with electronic information through the enhanced absorption process, allowing the probing of magnetic, charge, spin, and orbital degrees of spatial order together with electronic structure. A new promising application of REXS is to elucidate the chiral structure of electrical polarization emergent in a ferroelectric oxide superlattice in which the polarization vectors in the REXS amplitude are implicitly described through an anisotropic tensor corresponding to the quadrupole moment. Here, we present a detailed theoretical framework and analysis to quantitatively analyze the experimental results of Ti L-edge REXS of a polar vortex array formed in a PbTiO 3 /SrTiO 3 superlattice. Based on this theoretical framework, REXS for polar chiral structures can become a useful tool similar to x-ray resonant magnetic scattering (XRMS), enabling a comprehensive study of both electric and magnetic REXS on the chiral structures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of plaid-like spin splitting in a noncoplanar antiferromagnet

Spatial, momentum and energy separation of electronic spins in condensed matter systems guides the development of novel devices where spin-polarized current is generated and manipulated. Recent attention on a set of previously overlooked symmetry operations in magnetic materials leads to the emergence of a new type of spin splitting, enabling giant and momentum-dependent spin polarization of energy bands on selected antiferromagnets. Despite the ever-growing theoretical predictions, the direct spectroscopic proof of such spin splitting is still lacking. Here, we provide solid spectroscopic and computational evidence for the existence of such materials. In the noncoplanar antiferromagnet MnTe 2 , the in-plane components of spin are found to be antisymmetric about the high-symmetry planes of the Brillouin zone, comprising a plaid-like spin texture in the antiferromagnetic (AFM) ground state. Such an unconventional spin pattern, further found to diminish at the high- temperature paramagnetic state, stems from the intrinsic AFM order instead of spin- orbit coupling (SOC). Furthermore, our finding demonstrates a new type of quadratic spin texture induced by time-reversal breaking, placing AFM spintronics on a firm basis and paving the way for studying exotic quantum phenomena in related materials.

Electronic devices↗
DOE OSTI2024

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Treating 195Pt nuclear magnetic resonance parameters in solution remains a considerable challenge from a quantum chemistry point of view, requiring a high level of theory that simultaneously takes into account the relativistic effects, the dynamic treatment of the solvent–solute system, and the dynamic electron correlation. A combination of Car-Parrinello molecular dynamics (CPMD) and relativistic calculations based on two-component zeroth order regular approximation spin–orbit Kohn–Sham (2c-ZKS) and four-component Dirac–Kohn–Sham (4c-DKS) Hamiltonians is performed to address the solvent effect (water) on the conformational changes and JPtPt1 coupling. A series of bridged PtIII dinuclear complexes [L1–Pt2(NH3)4(Am)2–L2]n+ (Am = α–pyrrolidonate and pivalamidate; L = H2O, Cl−, and Br−) are studied. The computed Pt–Pt coupling is strongly dependent on the conformational dynamics of the complexes, which, in turn, is correlated with the trans influence among axial ligands and with the angle N–C–O from the bridging ligands. The J-coupling is decomposed in terms of dynamic contributions. The decomposition reveals that the vibrational and explicit solvation contributions reduce JPtPt1 of diaquo complexes (L1 = L2 = H2O) in comparison to the static gas-phase magnitude, whereas the implicit solvation and bulk contributions correspond to an increase in JPtPt1 in dihalo (L1 = L2 = X−) and aquahalo (L1 = H2O; L2 = X−) complexes. Relativistic treatment combined with CPMD shows that the 2c-ZKS Hamiltonian performs as well as 4c-DKS for the JPtPt1 coupling.

Chemistry↗
DOE OSTI2022

Stellar kinematics of dwarf galaxies from multi-epoch spectroscopy: application to Triangulum II

ABSTRACT We present new MMT/Hectochelle spectroscopic measurements for 257 stars observed along the line of sight to the ultrafaint dwarf galaxy Triangulum II (Tri II). Combining results from previous Keck/DEIMOS spectroscopy, we obtain a sample that includes 16 likely members of Tri II, with up to 10 independent redshift measurements per star. To this multi-epoch kinematic data set, we apply methodology that we develop in order to infer binary orbital parameters from sparsely sampled radial velocity curves with as few as two epochs. For a previously identified (spatially unresolved) binary system in Tri II, we infer an orbital solution with period $296.0_{-3.3}^{+3.8} \rm ~ d$, semimajor axis $1.12^{+0.41}_{-0.24}\rm ~au$, and systemic velocity $-380.0 \pm 1.7 \rm ~km ~s^{-1}$ that we then use in the analysis of Tri II’s internal kinematics. Despite this improvement in the modelling of binary star systems, the current data remain insufficient to resolve the velocity dispersion of Tri II. We instead find a 95 per cent confidence upper limit of $\sigma _{v} \lesssim 3.4 \rm ~km~s^{-1}$.

Buttry, Rachel (ORCID:0000000155017609)↗