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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Performance Assessment of the Exploration Water Recovery System

A new water recovery system architecture designed to fulfill the National Aeronautics and Space Administration s (NASA) Space Exploration Policy has been tested at the Marshall Space Flight Center (MSFC). This water recovery system architecture evolved from the current state-of-the-art system developed for the International Space Station (ISS). Through novel integration of proven technologies for air and water purification, this system promises to elevate existing system optimization. The novel aspect of the system is twofold. First, volatile organic compounds (VOC) are removed from the cabin air via catalytic oxidation in the vapor phase, prior to their absorption into the aqueous phase. Second, vapor compression distillation (VCD) technology processes the condensate and hygiene waste streams in addition to the urine waste stream. Oxidation kinetics dictate that removing VOCs from the vapor phase is more efficient. Treating the various waste streams by VCD reduces the load on the expendable ion exchange and adsorption media which follows, as well as the aqueous-phase catalytic oxidation process further downstream. This paper documents the results of testing this new architecture.

Carter. D. Layne↗
DOE OSTI2023

Witnessing Nonequilibrium Entanglement Dynamics in a Strongly Correlated Fermionic Chain

Many-body entanglement in condensed matter systems can be diagnosed from equilibrium response functions through the use of entanglement witnesses and operator-specific quantum bounds. Here, we investigate the applicability of this approach for detecting entangled states in quantum systems driven out of equilibrium. We use a multipartite entanglement witness, the quantum Fisher information, to study the dynamics of a paradigmatic fermion chain undergoing a time-dependent change of the Coulomb interaction. Our results show that the quantum Fisher information is able to witness distinct signatures of multipartite entanglement both near and far from equilibrium that are robust against decoherence. Here, we discuss implications of these findings for probing entanglement in light-driven quantum materials with time-resolved optical and x-ray scattering methods.

1-dimensional spin chains↗
DOE OSTI2023

Conformational and oligomeric states of SPOP from small-angle X-ray scattering and molecular dynamics simulations

Speckle-type POZ protein (SPOP) is a substrate adaptor in the ubiquitin proteasome system, and plays important roles in cell-cycle control, development, and cancer pathogenesis. SPOP forms linear higher-order oligomers following an isodesmic self-association model. Oligomerization is essential for SPOP’s multivalent interactions with substrates, which facilitate phase separation and localization to biomolecular condensates. Structural characterization of SPOP in its oligomeric state and in solution is, however, challenging due to the inherent conformational and compositional heterogeneity of the oligomeric species. Here, we develop an approach to simultaneously and self-consistently characterize the conformational ensemble and the distribution of oligomeric states of SPOP by combining small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. We build initial conformational ensembles of SPOP oligomers using coarse-grained molecular dynamics simulations, and use a Bayesian/maximum entropy approach to refine the ensembles, along with the distribution of oligomeric states, against a concentration series of SAXS experiments. Our results suggest that SPOP oligomers behave as rigid, helical structures in solution, and that a flexible linker region allows SPOP’s substrate-binding domains to extend away from the core of the oligomers. Additionally, our results are in good agreement with previous characterization of the isodesmic self-association of SPOP. In the future, the approach presented here can be extended to other systems to simultaneously characterize structural heterogeneity and self-assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Nonthermal breaking of magnetic order via photogenerated spin defects in the spin-orbit coupled insulator Sr 3 Ir 2 O 7

In many strongly correlated insulators, antiferromagnetic order competes with exotic and technologically relevant phases, like superconductivity. While control of spin order is critical to stabilize different functional states, elucidating the mechanism of laser-induced demagnetization in complex oxides remains a challenge. It is unknown if the optical pulse can quench magnetization nonthermally or if it instead only acts as a heat source. In this study, we used ultrafast, broadband, optical spectroscopy to track the responses of the electronic, lattice, and spin degrees of freedom and their relation to antiferromagnetism in the strongly spin-orbit coupled insulator Sr 3 Ir 2 O 7 . We find that magnetization can be rapidly and strongly suppressed on a sub-150 fs timescale. At low excitation fluences, the magnetic recovery is fast; however, the recovery time increases dramatically with the magnitude of demagnetization. At the same time, we show that the lattice, evidenced through the A g phonon frequencies, appears to remain below T N , suggesting that the system remains nonthermal during the optical modulation of spin order. We suggest that photogenerated spin defects are responsible for the long-lived demagnetized state and discuss its implications for optical control of solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Finite and infinite matrix product states for Gutzwiller projected mean-field wave functions

Matrix product states (MPS) and “dressed” ground states of quadratic mean fields (e.g., Gutzwiller projected Slater determinants) are both important classes of variational wave functions. This latter class has played important roles in understanding superconductivity and quantum spin liquids. We present a method to obtain both the finite and infinite MPS (iMPS) representation of the ground state of an arbitrary fermionic quadratic mean-field Hamiltonian (which in the simplest case is a Slater determinant and in the most general case is a Pfaffian). We also show how to represent products of such states (e.g., determinants times Pfaffians). From this representation one can project to single occupancy and evaluate the entanglement spectra after Gutzwiller projection. We then obtain the MPS and iMPS representation of Gutzwiller projected mean-field states that arise from the variational slave-fermion approach to the S = 1 bilinear-biquadratic quantum spin chain. To accomplish this, we develop an approach to orthogonalize degenerate iMPS to find all the states in the degenerate ground-state manifold. We find the energies of the MPS and iMPS states match the variational energies closely, indicating the method is accurate and there is minimal loss due to truncation error. We then present an exploration of the entanglement spectra of projected slave-fermion states, exploring their qualitative features and finding good qualitative agreement with the respective exact ground-state spectra found from density matrix renormalization group.

1-dimensional spin chains↗
DOE OSTI2023

Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo 2 ⁢As 2

We revisit the intriguing magnetic behavior of the paradigmatic itinerant frustrated magnet Sr⁢Co 2 ⁢As 2 , which shows strong and competing magnetic fluctuations yet does not develop long-range magnetic order. By calculating the static spin susceptibility Χ⁡(q) within a realistic 16-orbital Hubbard-Hund model, we determine the leading instability to be ferromagnetic (FM). We then explore the effect of doping and calculate the critical Hubbard interaction strength U c that is required for the development of magnetic order. We find that U c decreases under electron doping and with increasing Hund's coupling J, but increases rapidly under hole doping. This suggests that magnetic order could possibly emerge under electron doping but not under hole doping, which agrees with experimental findings. We map out the leading magnetic instability as a function of doping and Hund's coupling and find several antiferromagnetic phases in addition to FM. We also quantify the degree of itinerant frustration in the model and resolve the contributions of different orbitals to the magnetic susceptibility. Lastly, we discuss the dynamic spin susceptibility Χ⁡(q,ω) at finite frequencies, where we recover the anisotropy of the peaks at Q π = (π,0) and (0,π) observed by inelastic neutron scattering that is associated with the phenomenon of itinerant magnetic frustration. By comparing results between theory and experiment, we conclude that the essential experimental features of doped SrCo 2 ⁢As 2 are well captured by an itinerant Hubbard-Hund multiorbital model if one considers a small shift of the chemical potential towards hole doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Nonlinear Lifshitz photon theory in condensed matter systems

We present an interacting theory of a U(1) gauge boson with a quadratic dispersion relation, which we call the "nonlinear Lifshitz photon theory.'' The Lifshitz photon is a three-dimensional generalization of the Tkachenko mode in rotating superfluids. Starting from the Wigner crystal of charged particles coupled to a dynamical U(1) gauge field, after integrating out gapped degrees of freedom, we arrive at the Lagrangian for the nonlinear Lifshitz photon. The symmetries of the theory include a global U(1) 1-form symmetry and nonlinearly realized "magnetic" translation and rotation symmetries. The interaction terms in the theory lead to the decay of the Lifshitz photon, the rate of which we estimate. We show that the Wilson loop, which plays the role of the order parameter of the spontaneous breaking of the 1-form global symmetry, deviates from the perimeter law by an additional logarithmic factor. Here, we explore potential connections to other condensed matter systems, with a particular focus on quantum spin ice and ferromagnets. Finally, we generalize our theory to higher dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics

This review focuses on a recent class of path-integral-based methods for the simulation of nonadiabatic dynamics in the condensed phase using only classical molecular dynamics trajectories in an extended phase space. Specifically, a semiclassical mapping protocol is used to derive an exact, continuous, Cartesian variable path-integral representation for the canonical partition function of a system in which multiple electronic states are coupled to nuclear degrees of freedom. Building on this exact statistical foundation, multistate ring polymer molecular dynamics methods are developed for the approximate calculation of real-time thermal correlation functions. As a result, the remarkable promise of these multistate ring polymer methods, their successful applications, and their limitations are discussed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Numerical Simulation of No-Vent Chill and Fill of a Large Liquid Hydrogen Tank

To enable the design of future in-space cryogenic propellant transfer vehicles, high accuracy models of the cryogenic propellant transfer process are desired. For in-space refueling applications, accurate simulations are desired of the propellant tank chilldown and no-vent fill (NVF) process in order to estimate the amount of propellant required, to determine the maximum sustainable flow rate to fill the tank, and to establish a timeline for the filling process. NVF is a complex process that involves numerous two-phase heat and mass transfer phenomena, such as boiling at the wall and evaporation and condensation at the liquid/vapor interface. In recent years, progress has been made in developing a numerical modeling technique using the Generalized Fluid System Simulation Program (GFSSP) that has been validated against several small-scale liquid nitrogen NVF tests. This paper presents GFSSP numerical model validation against three liquid hydrogen NVF tests on a large-scale propellant tank. Comparing the GFSSP model to the data for pressure, fill level, and wall temperature, the mean absolute percentage error is below 20% across the range of simulated conditions, indicating very good predictive agreement for this large-scale hydrogen NVF test series.

Alok Majumdar↗
NASA NTRSDate not supplied

Numerical Simulation of No-Vent Chill and Fill of a Large Liquid Hydrogen Tank

To enable the design of future in-space cryogenic propellant transfer vehicles, high accuracy models of the cryogenic propellant transfer process are desired. For in-space refueling applications, accurate simulations are desired of the propellant tank chilldown and no-vent fill (NVF) process in order to estimate the amount of propellant required, to determine the maximum sustainable flow rate to fill the tank, and to establish a timeline for the filling process. NVF is a complex process that involves numerous two-phase heat and mass transfer phenomena, such as boiling at the wall and evaporation and condensation at the liquid/vapor interface. In recent years, progress has been made in developing a numerical modeling technique using the Generalized Fluid System Simulation Program (GFSSP) that has been validated against several small-scale liquid nitrogen NVF tests. This paper presents GFSSP numerical model validation against three liquid hydrogen NVF tests on a large-scale propellant tank. Comparing the GFSSP model to the data for pressure, fill level, and wall temperature, the mean absolute percentage error is below 20% across the range of simulated conditions, indicating very good predictive agreement for this large-scale hydrogen NVF test series.

Alok Majumdar↗
DOE OSTI2020

Anomalous Hall Effect in Kagome Ferrimagnet GdMn 6 Sn 6

We present magnetotransport data on the ferrimagnet GdMn 6 Sn 6 . From the temperature-dependent data we are able to extract a large intrinsic contribution to the anomalous Hall effect σ int xz ~ 32 Ω –1 cm –1 and σ int xz ~ 223 Ω –1 cm –1 , which is comparable to values found in other systems also containing kagome nets of transition metals. From our transport anisotropy, as well as our density functional theory calculations, we argue that the system is electronically best described as a three-dimensional system. Furthermore we show that reduced dimensionality is not a strong requirement for obtaining large Berry phase contributions to transport properties. In addition, the coexistence of rare-earth and transition-metal magnetism makes the hexagonal MgFe 6 Ge 6 structure type a promising system to tune the electronic and magnetic properties in future studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

Condensation and vaporization studies of CH3OH and NH3 ices: Major implications for astrochemistry

In an extension of previously reported work on ices containing H2O, CO, CO2, SO2, H2S, and H2, we present measurements of the physical and infrared spectral properties of ices containing CH3OH and NH3. The condensation and sublimation behavior of these ice systems is discussed and surface binding energies are presented for all of these molecules. The surface binding energies can be used to calculate the residence times of the molecules on grain surfaces as a function of temperature. It is demonstrated that many of the molecules used to generate radio maps of and probe conditions in dense clouds, for example CO and NH3, will be significantly depleted from the gas phase by condensation onto dust grains. Attempts to derive total column densities solely from radio maps that do not take condensation effects into account may vastly underestimate the true column densities of any given species. Simple CO condensation onto and vaporization off of grains appears to be capable of explaining the observed depletion of gas phase CO in cold, dense molecular cores. This is not the case for NH3, however, where thermal considerations alone predict that all of the NH3 should be condensed onto grains. The fact that some gas phase NH3 is observed indicates that additional desorption processes must be involved. The surface binding energies of CH3OH, in conjunction with this molecule's observed behavior during warm up in H2O-rich ices, is shown to provide an explanation of the large excess of CH3OH seen in many warm, dense molecular cores. The near-infrared spectrum and associated integrated band strengths of CH3OH-containing ice are given, as are middle infrared absorption band strengths for both CH3OH and NH3.

Sandford, Scott A.↗
NASA NTRS1993

Condensation and Vaporization Studies of CH3OH and NH3 Ices: Major Implications for Astrochemistry

In an extension of previously reported work on ices containing H20, CO, CO2, SO2, H2S, and H2, We present measurements of the physical and infrared spectral properties of ices containing CH30H and NH3.The condensation and sublimation behavior of these ice systems is discussed and surface binding energies are presented for all of these molecules. The surface binding energies can be used to calculate the residence times of the molecules on grain surfaces as a function of temperature. It is demonstrated that many of the molecules used to generate radio maps of and probe conditions in dense clouds, for example CO and NH3, will be significantly depleted from the gas phase by condensation onto dust grains. Attempts to derive total column densities solely from radio maps that do not take condensation effects into account may vastly underestimate the true column densities of any given species. Simple CO condensation onto and vaporization off of grains appears to be capable of explaining the observed 87 of gas phase CO in cold, dense molecular cores. This is not the case for NH3, however, where thermal considerations alone predict that all of the NH3 should be condensed onto grains. The fact that some gas phase NH3 is observed indicates that additional desorption processes must be involved. The surface binding energies of CH3OH, in conjunction with this molecule's observed behavior during warm up in H2O-rich ices, is shown to provide an explanation of the large excess of CH3OH seen in many warm, dense molecular cores. The near-infrared spectrum and associated integrated band strengths of CH3OH-containing ice are given, as are middle infrared absorption band strengths for both CH3OH and NH3.

Sandford, Scott A.↗
NASA NTRS2001

Microgravity Combustion Science and Fluid Physics Experiments and Facilities for the ISS

At the NASA Glenn Research Center, the Microgravity Science Program supports both ground-based and flight experiment research in the disciplines of Combustion Science and Fluid Physics. Combustion Science research includes the areas of gas jet diffusion flames, laminar flames, burning of droplets and misting fuels, solids and materials flammability, fire and fire suppressants, turbulent combustion, reaction kinetics, materials synthesis, and other combustion systems. The Fluid Physics discipline includes the areas of complex fluids (colloids, gels, foams, magneto-rheological fluids, non-Newtonian fluids, suspensions, granular materials), dynamics and instabilities (bubble and drop dynamics, magneto/electrohydrodynamics, electrochemical transport, geophysical flows), interfacial phenomena (wetting, capillarity, contact line hydrodynamics), and multiphase flows and phase changes (boiling and condensation, heat transfer, flow instabilities). A specialized International Space Station (ISS) facility that provides sophisticated research capabilities for these disciplines is the Fluids and Combustion Facility (FCF). The FCF consists of the Combustion Integrated Rack (CIR), the Fluids Integrated Rack (FIR) and the Shared Accommodations Rack and is designed to accomplish a large number of science investigations over the life of the ISS. The modular, multiuser facility is designed to optimize the science return within the available resources of on-orbit power, uplink/downlink capacity, crew time, upmass/downmass, volume, etc. A suite of diagnostics capabilities, with emphasis on optical techniques, will be provided to complement the capabilities of the subsystem multiuser or principal investigator-specific experiment modules. The paper will discuss the systems concept, technical capabilities, functionality, and the initial science investigations in each discipline.

Lauver, Richard W.↗
DOE OSTI2020

Magnetic field induced phase transition in spinel GeNi 2 O 4

Cubic spinel GeNi 2 O 4 exhibits intriguing magnetic properties with two successive antiferromagnetic phase transitions (T N1 ≈ 12.1 and T N2 ≈ 11.4 K) with the absence of any structural transition. We have performed detailed heat capacity and magnetic measurements in different crystallographic orientations. A new magnetic phase in presence of magnetic field (H ≥ 4 T) along the [111] direction is revealed, which is not observed when the magnetic field is applied along the [100] and [110] directions. High field neutron powder diffraction measurements confirm such a change in magnetic phase, which could be ascribed to a spin reorientation in the presence of magnetic field. In conclusion, a strong magnetic anisotropy and competing magnetic interactions play a crucial role on the complex magnetic behavior in this cubic system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗