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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidating Phosphate and Cadmium Cosorption Mechanisms on Mineral Surfaces with Direct Spectroscopic and Modeling Evidence

The simultaneous sorption of cations and anions at the mineral–water interface can substantially alter their individual sorption characteristics; however, this phenomenon lacks a mechanistic understanding. Our study provides direct spectroscopic and modeling evidence of the molecular cosorption mechanisms of the cadmium ion (Cd 2+ ) and phosphate (P) on goethite and layered manganese (Mn) oxide of birnessite, through in situ attenuated total reflection Fourier-transform infrared (ATR-FTIR), P K-edge X-ray absorption near-edge structure (XANES) spectroscopy, and surface complexation modeling. Phosphate synergistically cosorbed with Cd on goethite predominantly through P-bridged ternary complexes (≡Fe–P–Cd) and electrostatic interactions at wide pH conditions. Likewise, P and Cd exhibited synergistic cosorption on birnessite by forming P-bridged ternary complexes (≡Mn–P–Cd) and weak competitive sorption at the layer edge sites. As pH and Cd loading increased, the surface P species transitioned from a binary complex to a ternary complex and/or Cd 3 (PO 4 ) 2 precipitate for both goethite and birnessite. Compared to that in solution at pH 8, the formation of Cd 3 (PO 4 ) 2 was inhibited by the presence of goethite and birnessite, ascribed to the specific adsorption of P and Cd, more pronounced in birnessite due to the stronger sorption of Cd at its vacant sites. Finally, the discovered cosorption mechanisms of P and Cd have important implications for understanding and predicting their mobility and availability in Cd-contaminated settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Topological spin/structure couplings in layered chiral magnet Cr 1/3 TaS 2 : The discovery of spiral magnetic superstructure

Significance Magnets in which chirality of crystal lattice gives rise to noncollinear spin orders are ideal playgrounds for studies of novel physical phenomena originating from the nontrivial topology of magnetic textures. Most studies have been focused on homochiral materials, while topological magnetic states of heterochiral magnets have rarely been explored. Here, we report a layered chiral helimagnet with highly tunable topological heterochiral states. Tuning the chiral domain density, we have observed a topological magnetic texture that has the form of a spiral unfolding in the radial direction. In weak in-plane fields, this spiral magnetic superstructure transforms into a nonspiral array of concentric rings. Our results open a horizon for studies of tunable topological magnetic textures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Charge density waves and pinning by lattice anisotropy in 214 cuprates

The detection of static charge density waves (CDWs) in La 2-x ⁢Sr x ⁢CuO 4 (LSCO) with x ~ 0.12 at relatively high temperatures has raised the question of what lattice feature pins the CDWs. Some recent structural studies have concluded that some form of monoclinic distortion, indicated by the appearance of certain weak Bragg peaks (type M peaks) at otherwise forbidden positions, are responsible for CDW pinning. Here, as a test of this idea, we present neutron diffraction results for a single crystal of La 2-x ⁢Ba x CuO 4 (LBCO) with x = 1/8, which is known to undergo two structural transitions on cooling, from high-temperature tetragonal (HTT) to low-temperature orthorhombic (LTO) near 240 K, involving a collective tilt pattern of the corner-sharing CuO 6 octahedra, and from LTO to low-temperature tetragonal (LTT) near 56 K, involving a new tilt pattern and the appearance of intensity at peaks of type T. We observe both type M and type T peaks in the LTT phase, while the type M peaks (but not type T) are still present in the LTO phase. Given that CDW order is observed only in the LTT phase of LBCO, it is apparent that the in-plane Cu-O bond anisotropy associated with the octahedral tilt pattern is responsible for charge pinning. We point out that evidence for a similar, but weaker, bond anisotropy has been observed previously in LSCO and should be responsible for CDW pinning there. In the case of LBCO, the monoclinic distortion may help to explain previously reported magneto-optical evidence for gyrotropic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1978

Some consequences of a liquid water saturated regolith in early Martian history

Flooding of low-lying areas of the Martian regolith may have occurred early in the planet's history when a comparatively dense primitive atmosphere existed. If this model is valid, the following are some pedogenic and mineralogical consequences to be expected. Fluctuation of the water table in response to any seasonal or longer term causes would have resulted in precipitation of ferric oxyhydroxides with the development of a vesicular duricrust (or hardpan). Disruption of such a crust by scarp undercutting or frost heaving accompanied by wind deflation of fines could account for the boulders visible on Utopia Planitia in the vicinity of the second Viking lander site. Laboratory and field evidence on earth suggests that under weakly oxidizing conditions lepidocrocite (rather than goethite) would have preferentially formed in the Martian regolith from the weathering of ferrous silicates, accompanied by montmorillonite, nontronite, and cronstedtite. Maghemite may have formed as a low-temperature dehydrate of lepidocrocite or directly from ferrous precursors.

Fuller, A. O.↗
NASA NTRS1990

Viscous shock profiles and primitive formulations

Weak solutions of hyperbolic systems in primitive (non-conservation) form for which a consistent conservation form exists are considered. It is shown that primitive formulations, shock relations are not uniquely defined by the states to either side of the shock but also depend on the viscous path connecting the two. Scheme-dependent high order correction terms are derived that enforce consistent viscous shock profiles. The resulting primitive algorithm is conservative to the order of approximation. One dimensional Euler calculations of flows containing strong shocks clearly show that conservation errors in primitive flow calculations are of comparable quality.

Karni, S.↗
NASA NTRS1992

Theoretical study of the BeLi, BeNa, MgLi, MgNa, and AlBe molecules and their negative ions

The alkaline earth-alkali diatomics are found to have weak bonds, because the diffuse alkali valence s orbitals cannot form a bond of sufficient strength to pay the promotion energy of the alkaline-earth atoms. This leads to van der Waals bonding in the neutrals as well as the negative ions. In fact, the negative ions have larger binding energies than the neutrals as a result of the much larger polarizability of the negative ion. The binding energy of AlBe is significantly larger than the Be-alkali molecules, due to a covalent contribution to the bonding. The binding energy in AlBe(-) is considerably larger than AlBe; the binding energy of the X 3Sigma(-) state of AlBe(-) is computed to be 1.36 eV, as compared with 0.57 eV for the X 2Pi state of AlBe.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1992

A high-pressure van der Waals compound in solid nitrogen-helium mixtures

A detailed diamond anvil-cell study using synchrotron X-ray diffraction, Raman scattering, and optical microscopy has been conducted for the He-N system, with a view to the weakly-bound van der Waals molecule interactions that can be formed in the gas phase. High pressure is found to stabilize the formation of a stoichiometric, solid van der Waals compound of He(N2)11 composition which may exemplify a novel class of compounds found at high pressures in the interiors of the outer planets and their satellites.

Vos, W. L.↗
NASA NTRS1994

Interaction of the sonic boom with atmospheric turbulence

Theoretical research was carried out to study the effect of free-stream turbulence on sonic boom pressure fields. A new transonic small-disturbance model to analyze the interactions of random disturbances with a weak shock was developed. The model equation has an extended form of the classic small-disturbance equation for unsteady transonic aerodynamics. An alternative approach shows that the pressure field may be described by an equation that has an extended form of the classic nonlinear acoustics equation that describes the propagation of sound beams with narrow angular spectrum. The model shows that diffraction effects, nonlinear steepening effects, focusing and caustic effects and random induced vorticity fluctuations interact simultaneously to determine the development of the shock wave in space and time and the pressure field behind it. A finite-difference algorithm to solve the mixed type elliptic-hyperbolic flows around the shock wave was also developed. Numerical calculations of shock wave interactions with various deterministic and random fluctuations will be presented in a future report.

Rusak, Zvi↗
NASA NTRS1994

The Orion OB1 association. 1: Stellar content

Walfraven photometry of established and probable members of the Orion OB1 association is presented. Effective temperature, surface gravity, luminosity and mass are derived for all stars, using atmosphere model by Kurucz (1979). Absolute magnitudes are calculated using the Straizys and Kuriliene (1981) tables. Distance moduli and visual extinctions are determined. A comparison of the visual extinctions to IRAS 100 micrometers data shows that the near edge of the Orion A and B clouds lies at a distance of approximately 320 pc, while the far edge is at approximately 500 pc. A method for deriving the ages of the subgroups by comparing theoretical isochrones to the observations in the log g, log T(sub eff) plane is presented. The derived ages suggest, contrary to earlier studies, that subgroup 1b is younger than 1c, which can possibly be explained by past geometries of the system of stars and gas. The initial mass function for Orion OB1 is derived with the aid of the Kolmogorov-Smirnoff test. Through extensive simulations, we show that it is very difficult to derive accurately the Initial Mass Function (IMF) from the available data. To within somewhat weak limits the IMF is found to be of the form xi(log M) = AM(exp -1.7 +/- 0.2) for all subgroups. The energy output of the subgroups in the form of stellar winds and supernovae is calculated and compared to the observed size and expansion velocity of the Orion-Eridanus bubble. It is shown that the energy output of the association can account for the morphology and kinematics of the interstellar medium (ISM).

Brown, A. G. A.↗
NASA NTRS1993

ROSAT X-ray Study of the Stellar Population of the Chamaeleon I Dark Cloud

Two soft X-ray images of the Chamaeleon I cloud obtained with the ROSAT PSPC are presented. Seventy reliable, and perhaps 19 additional X-ray sources are found. Up to 90% of these sources are certainly or probably identified with T Tauri stars formed in the cloud. Twenty to 35 are probably new 'weak' T Tauri (WTT) stars. We summarize a statistical study of the relationships between X-ray emission and other physical properties for a number of Chamaeleon stars. We see no difference in spatial distributions, detection rate and luminosity functions between the WTTS and CTTS.

Casanova, S.↗
NASA NTRS2000

Residual Distribution Schemes for Conservation Laws Via Adaptive Quadrature

This paper considers a family of nonconservative numerical discretizations for conservation laws which retains the correct weak solution behavior in the limit of mesh refinement whenever sufficient order numerical quadrature is used. Our analysis of 2-D discretizations in nonconservative form follows the 1-D analysis of Hou and Le Floch. For a specific family of nonconservative discretizations, it is shown under mild assumptions that the error arising from non-conservation is strictly smaller than the discretization error in the scheme. In the limit of mesh refinement under the same assumptions, solutions are shown to satisfy an entropy inequality. Using results from this analysis, a variant of the "N" (Narrow) residual distribution scheme of van der Weide and Deconinck is developed for first-order systems of conservation laws. The modified form of the N-scheme supplants the usual exact single-state mean-value linearization of flux divergence, typically used for the Euler equations of gasdynamics, by an equivalent integral form on simplex interiors. This integral form is then numerically approximated using an adaptive quadrature procedure. This renders the scheme nonconservative in the sense described earlier so that correct weak solutions are still obtained in the limit of mesh refinement. Consequently, we then show that the modified form of the N-scheme can be easily applied to general (non-simplicial) element shapes and general systems of first-order conservation laws equipped with an entropy inequality where exact mean-value linearization of the flux divergence is not readily obtained, e.g. magnetohydrodynamics, the Euler equations with certain forms of chemistry, etc. Numerical examples of subsonic, transonic and supersonic flows containing discontinuities together with multi-level mesh refinement are provided to verify the analysis.

Barth, Timothy↗
NASA NTRS2006

A Numerical Study of Hurricane Erin (2001): Shear and the Organization of Eyewall Vertical Motion - Part II

A high-resolution numerical simulation of Hurricane Erin (2001) is used to examine the organization of vertical motion in the eyewall and how that organization responds to a large and rapid increase in the environmental vertical wind shear and subsequent decrease in shear. During the early intensification period, prior to the onset of significant shear, the upward motion in the eyewall was concentrated in small-scale convective updrafts that formed in association with regions of concentrated vorticity (herein termed mesovortices) with no preferred formation region in the eyewall. Asymmetric flow within the eye was weak. As the shear increased, an azimuthal wavenumber 1 asymmetry in storm structure developed with updrafts tending to form on the downshear to downshear-left side of the eyewall. Continued intensification of the shear led to increasing wavenumber 1 asymmetry, large vortex tilt, and a change in eyewall structure and vertical motion organization. During this time, the eyewall structure was dominated by a vortex couplet with a cyclonic (anticyclonic) vortex on the downtilt-left (downtilt-right) side of the eyewall and strong asymmetric flow across the eye that led to strong mixing of eyewall vorticity into the eye. Upward motion was concentrated over an azimuthally broader region on the downtilt side of the eyewall, upstream of the cyclonic vortex, where low-level environmental inflow converged with the asymmetric outflow from the eye. As the shear diminished, the vortex tilt and wavenumber 1 asymmetry decreased, while the organization of updrafts trended back toward that seen during the weak shear period.

Braun, Scott A.↗
NASA NTRS1994

Shocks in the outer helisphere: Voyager 2 observations from 18.9 AU to 30.2 AU (1986-1989)

A search for shocks observed by Voyager 2 from 1986.0 to day 233, 1989, in the region between 18.9 AU and 30.2 AU revealed only five candidate fast forward shocks and no reverse shocks. No shock was observed during 1987 (near solar minimum). Only one candidate shock was observed during 1986, when the heliospheric current sheet (HCS) was still close to the equator. This, the weakest of the shocks, was associated with a weak corotating merged interaction region (CMIR). Only two shocks were observed during 1988, when solar activity and the inclination of the HCS were increasing. One of these shocks was associated with a CMIR, the other with a local merged interaction region (MIR) (a transient MIR localized in space). The shocks observed between 18.9 AU and 28.2 AU from 1986 through 1988 were relatively weak, the estimated magnetoacoustic Mach number being less than or equal to 1.5 for each of the three shocks. Since the shocks observed between 20 AU and 29 AU during the 3-year period centered around solar minimum were weak and few in number, shocks were not important in determining the structure, dynamics, and thermodynamics of the equatorial solar wind. The strongest shock in this study was observed during 1989 at the front of a global merged interaction region (GMIR) (a MIR that extends around the Sun and is presumably formed by the coalescence of several transient ejecta and other interaction regions). A weak shock was also observed inside this GMIR.

Burlaga, L. F.↗
DOE OSTI2025

Fuzzy spheres in stringy matrix models: quantifying chaos in a mixed phase space

We consider a truncation of the BMN matrix model to a configuration of two fuzzy spheres, described by two coupled non-linear oscillators dependent on the mass parameter μ. The classical phase diagram of the system generically (μ ≠ 0) contains three equilibrium points: two centers and a center-saddle; as μ → 0 the system exhibits a pitchfork bifurcation. We demonstrate that the system is exactly integrable in quadratures for μ = 0, while for very large values of μ, it approaches another integrable point characterized by two harmonic oscillators. The classical phase space is mixed, containing both integrable islands and chaotic regions, as evidenced by the classical Lyapunov spectrum. At the quantum level, we explore indicators of early and late time chaos. The eigenvalue spacing is best described by a Brody distribution, which interpolates between Poisson and Wigner distributions; it dovetails, at the quantum level, the classical results and reemphasizes the notion that the quantum system is mixed. We also study the spectral form factor and the quantum Lyapunov exponent, as defined by out-of-time-ordered correlators. These two indicators of quantum chaos exhibit weak correlations with the Brody distribution. We speculate that the behavior of the system as μ → 0 dominates the spectral form factor and the quantum Lyapunov exponent, making these indicators of quantum chaos less effective in the context of a mixed phase space.

AdS-CFT correspondence↗
DOE OSTI2025

What is the Role of Relative Humidity on Conductivity in Polymer Electrolytes?

Ion transport properties in polymer electrolytes have been widely studied under rigorously dry and highly water-swollen conditions. However, the transition between these extremes, i.e., the low hydration regime, is still poorly understood at the molecular level and relevant to applications ranging from battery electrolytes to electrophoretic separations. Here, in this study, we apply atomistic molecular dynamics simulations to probe the role of hydration on ion mobilities and conductivities in LiTFSI-doped polyethers at low water content (less than 10% water by volume), which corresponds to 0−80% relative humidity conditions. With increasing water content, Li + ions exhibit two distinct regimes in their mobilities. At low water content, the majority of the Li + ions are weakly hydrated (two or fewer water molecules per Li + ion), maintaining strong interactions with their polymer solvation cage, and therefore exhibit only a weak increase in mobility relative to dry conditions. As water content increases, Li + ions form complete hydration shells, residing within water-rich domains that promote faster mobilities. Further, Li + mobilities increase more significantly in polymer electrolytes composed of more hydrophilic polymers and higher salt concentrations due to the formation of larger water-rich domains. In contrast, TFSI − has comparatively weak interactions with both the polymer and water, exhibiting a monotonic increase in mobility as a function of water content. Overall, these results help clarify the molecular mechanisms underlying ionic mobilities and conductivities in polymer electrolytes at low water content.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Radiative Feedback from Primordial Protostars and Final Mass of the First Stars

In this contribution, we review our efforts toward understanding the typical mass-scale of primordial stars. Our direct numerical simulations show that, in both of Population III.1 and III.2 cases, strong UV stellar radiative feedback terminatesmass accretion onto a protostar.AnHII region formed around the protostar very dynamically expands throughout the gas accreting envelope, which cuts off the gas supply to a circumstellar disk. The disk is exposed to the stellar UV radiation and loses its mass by photoevaporation. The derived final masses are 43 Stellar Mass and 17 Stellar Mass in our fiducial Population III.1 and III.2 cases. Much more massive stars should form in other exceptional conditions. In atomic-cooling halos where H2 molecules are dissociated, for instance, a protostar grows via very rapid mass accretion with the rates M* approx. 0.1 - 1 Stellar Mass/yr. Our newstellar evolution calculations show that the protostar significantly inflates and never contracts to reach the ZAMS stage in this case. Such the "supergiant protostars" have very low UV luminosity, which results in weak radiative feedback against the accretion flow. In the early universe, supermassive stars formed through this process might provide massive seeds of supermassive black holes.

star formation↗
DOE OSTI2020

Dichlorinated Dithienylethene-Based Copolymers for Air-Stable n-Type Conductivity and Thermoelectricity

Here, two donor-acceptor polymers were obtained by coupling difluoro- and dichloro-substituted forms of the electron-deficient unit BDOPV and the relatively weak donor moiety dichlorodithienylethene (ClTVT). The conductivity and power factors of doped devices are different for the chlorinated and fluorinated BDOPV polymers. High electron conductivity of 38.3 and 16.1 S cm -1 were obtained from the chlorinated and fluorinated polymers with N-DMBI, respectively, and 12.4 and 2.4 S cm -1 were obtained from the chlorinated and fluorinated polymers with CoCp 2 , respectively, from drop-cast devices. The corresponding power factors are 22.7, 7.6, 39.5 and 8.0 μW m -1 K -2 , respectively. Doping of PClClTVT with N-DMBI results in excellent air-stability; the electron conductivity of devices with 50 mol% N-DMBI as dopant remained up to 4.9 S m -1 after 222 days in the air, the longest for an n-doped polymer stored in air, with a thermoelectric power factor of 9.3 μW m -1 K -2 . However, the conductivity of PFClTVT-based devices can hardly be measured after 103 days. These observations are consistent with morphologies determined by grazing incidence wide angle X-ray scattering (GIWAXS) and atomic force microscopy (AFM). The results demonstrate that chemical structures leading to dense and ordered packing can enhance electron conductivity and air stability of n-type donor-acceptor polymers.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Learning constitutive relations using symmetric positive definite neural networks

In this work, we present a new neural-network architecture, called the Cholesky-factored symmetric positive definite neural network (SPD-NN), for modeling constitutive relations in computational mechanics. Instead of directly predicting the stress of the material, the SPD-NN trains a neural network to predict the Cholesky factor of the tangent stiffness matrix, based on which the stress is calculated in incremental form. As a result of this special structure, SPD-NN weakly imposes convexity on the strain energy function, satisfies the second order work criterion (Hill's criterion) and time consistency for path-dependent materials, and therefore improves numerical stability, especially when the SPD-NN is used in finite element simulations. Depending on the types of available data, we propose two training methods, namely direct training for strain and stress pairs and indirect training for loads and displacement pairs. We demonstrate the effectiveness of SPD-NN on hyperelastic, elasto-plastic, and multiscale fiber-reinforced plate problems from solid mechanics. The generality and robustness of SPD-NN make it a promising tool for a wide range of constitutive modeling applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗