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Evolutionary Stability of Microbial Mutualism in Simulated Microgravity

Sustainable long-term space travel will require astronauts to live in built environments cohabited by microbes. Though much of space biology research has focused on microbial monocultures, microbes naturally live in multispecies communities in which they compete and cooperate. Understanding how communities experience spaceflight over generations can influence sanitation measures and the design of synthetic communities for applications in spaceflight. In this study, we investigated the evolutionary stability of mutualism in multispecies communities in microgravity using a model system of cooperating microbes. Our model consisted of bioengineered strains of mutually dependent E. coli and S. enterica. E. coli metabolized lactose and produced a carbon source for S. enterica, which secreted methionine for E. coli. By introducing a noncooperative ("cheater") strain of S. enterica, we tested the dynamic stability of mutualism. Using a rotating wall vessel, we simulated microgravity, specifically a low-shear, diffusion-limited environment where metabolite transfer is limited compared to 1g conditions. Fluorescent motile and non-motile strains were used to assess how motility affects the microbial experience of microgravity. We hypothesized that mutualism in non-motile cocultures would be favored in microgravity due to the diffusion-limited spatial structure, while motile strains would show less difference between simulated microgravity and other conditions. We cultured communities for approximately 20 generations and assessed community composition over time using flow cytometry. We compared simulated microgravity to cultures grown in agar plates as spatially structured controls, shaken flasks as well-mixed controls, and still flasks representing the convective mixing of 1g. A high, sustained cooperator-to-cheater ratio represented stable mutualism within the community. Our results show that microbial communities may better maintain mutualism in microgravity compared to their counterparts in 1g conditions and that the motility of a community’s constituents influences how the community experiences microgravity on generational timescales.

Nathan Moreno↗
NASA NTRS2020

Observation of Hydrogen Isotope Diffusion Through Thin Palladium-Silver Samples

Observations from several experimental scenarios by various research groups found that releasing deuterium gas from hydrided palladium (Pd) metal can result in unexplained temperature increases. This heating is possible evidence of heat generation in what is ostensibly an endothermic process. Creating a method for identifying and repeating this unusual scenario is beneficial for understanding the occurrence of such temperature increases. It is suspected that x-ray radiation and significant deuterium concentrations may contribute to such reactions. The work, described here, attempted to determine if x-ray stimulation, combined with diffusion of hydrogen or deuterium gas, can cause anomalous nuclear behavior in thin Pd-silver (Ag) and titanium (Ti)-carbide coated Pd-Ag sample disks.

hydrogen↗
NASA NTRS2000

SAO and Kelvin Waves in the EuroGRIPS GCMS and the UK Meteorological Offices Analyses

This work is an intercomparison of four tropospheric-stratospheric climate models, the Unified Model (UM) of the U.K. Meteorological Office (UKMO), the model of the Free University in Berlin (FUB). the ARPEGE-climat model of the National Center for Meteorological Research (CNRM), and the Extended UGAMP GCM (EUGCM) of the Center for Global Atmospheric Modelling (CGAM), against the UKMO analyses. This comparison has been made in the framework of the "GSM-Reality Intercomparison Project for SPARC" (GRIPS). SPARC (Stratospheric Processes and their Role in Climate) aims are to investigate the effects of the middle atmosphere on climate and the GRIPS purpose is to organized a comprehensive assessment of current Middle Atmosphere-Climate Models (MACMs). The models integrations were made without identical contraints e.g. boundary conditions, incoming solar radiation). All models are able to represent the dominant features of the extratropical circulation. In this paper, the structure of the tropical winds and the strengths of the Kelvin waves are examined. Explanations for the differences exhibited. between the models. as well as between models and analyses, are also proposed. In the analyses a rich spectrum of waves (eastward and westward) is present and contributes to drive the SAO (SemiAnnual Oscillation) and the QBO (Quasi-Biennal Oscillation). The amplitude of the Kelvin waves is close to the one observed in UARS (Upper Atmosphere Research Satellite) data. In agreement with observations, the Kelvin waves generated in the models propagate into the middle atmosphere as wave packets which underlines convective forcing origin. In most models, slow Kelvin waves propagate too high and are hence overestimated in the upper stratosphere and in the mesosphere, except for the UM which is more diffusive. These waves are not sufficient to force realistic westerlies of the QBO or SAO westerly phases. If the SAO is represented by all models only two of them are able to generate westerlies between 10 hPa and 50 hPa. The importance of the role played by subgrided gravity waves is more and more recognized. Actually, the EUGCM which includes a parametrization of gravity waves with a non-zero phase speed is able to simulate. with however some unrealistic features, clear easterly to westerly transitions as well as westerlies downward propagations. Thermal damping is also important in the westerlies forcing in the stratosphere. The model ARPEGE-climat shows more westerlies in the stratosphere than tile other three models probably due to the use of a simplified scheme to predict the ozone distribution in the middle atmosphere.

Amodei, M.↗
DOE OSTI2017

CMB anisotropies from patchy reionisation and diffuse Sunyaev-Zel'dovich effects

Anisotropies in the Cosmic Microwave Background (CMB) can be induced during the later stages of cosmic evolution, and in particular during and after the Epoch of Reionisation. Inhomogeneities in the ionised fraction, but also in the baryon density, in the velocity fields and in the gravitational potentials are expected to generate correlated CMB perturbations. We present a complete relativistic treatment of all these effects, up to second order in perturbation theory, that we solve using the numerical Boltzmann code (\SONG). The physical origin and relevance of all second order terms are carefully discussed. In addition to collisional and gravitational contributions, we identify the diffuse analogue of the blurring and kinetic Sunyaev-Zel'dovich (SZ) effects. Our approach naturally includes the correlations between the imprint from patchy reionisation and the diffuse SZ effects thereby allowing us to derive reliable estimates of the induced temperature and polarisation CMB angular power spectra. In particular, we show that the B -modes generated at intermediate length-scales (ℓ ≅ 100) have the same amplitude as the B -modes coming from primordial gravitational waves with a tensor-to-scalar ratio r =10{sup −4}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Bridging the time scale in exascale computing of chemical systems (Final Technical Report)

This report summarizes the work carried out with support of the United States Department of Energy under Award DE-SC0019441. The theme of this project was to develop and apply methods that allowed for the acceleration of atomistic calculations, particularly in challenging areas such as multiphase systems, electrified interfaces, uncertainty estimation, and applications requiring chemical accuracy, which tend to be applications where simulation time is severely bottlenecked by the computational time requirements. Much of the focus was on the application of emerging machine-learning methodologies, although a wide range of methodologies were employed. This report has two major sections. The first focuses on the methodological advances themselves. Within this part, we report a number of major advances, a few examples of which are described here. We report the first machine-learning scheme for the acceleration of electronically grand-canonical calculations (that is, those applicable to electrochemistry). We report new methods of performing transfer learning, in which physics-based priors can be used to provide predictions, often with uncertainty estimates, of images well outside of training sets; we also offer ways to fine-tune these transfer-learning models. We provide a new systematic means to generate and apply minimal training data sets to very large (10,000’s of atoms) systems, with only small training sets appropriate for electronic structure. We developed new methodologies to integrate surface vibrations into surface adsorption calculations. We made advances to the applicability of diffusion Monte Carlo methods to allow (learned) force prediction, finite-size error correction, and force-free means of searching for transition states. We integrated machine-learned atomistic predictions into mechanism generation codes. Additionally, we released new software including AmpTorch, a modernized version of our original atomistic machine-learning code Amp. The second part of this report focuses on the scientific applications that accompanied, and were often enabled by, the methodological advances described earlier. A few examples follow, but full details are in the individual chapters of the report. For example, we developed a general theory of phonon-induced friction on molecular adsorbates. We showed fundamentally how solvent influences the adsorption and desorption process and how it differs from the processes typically involved at the solid–gas interface, making aqueous-phase and electrocatalysis different from traditional thermocatalysis. We examined how metal–insulator and magnetic transitions can be probed, and accelerated exciton dynamics via Frenkel Hamiltonian parameters. We showed that the nearsighted force-training approach, developed within this project, can predict both the stability and reactivity of large nanoparticles, and can also lead to insights on catalyst coverage on binding energies and entropies. These applied studies, which generally integrated with our method development, allowed us to push forward the theoretical understanding of several reaction classes.

08 HYDROGEN↗
NASA NTRS1973

Program for transfer research and impact studies

Research activities conducted under the Program for Transfer Research and Impact Studies (TRIS) during 1972 included: (1) preparation of 10,196 TSP requests for TRIS application analysis; (2) interviews with over 500 individuals concerning the technical, economic, and social impacts of NASA-generated technology; (3) preparation of 38 new technology transfer example files and 101 new transfer cases; and (4) maintenance of a technology transfer library containing more than 2,900 titles. Six different modes of technology utilization are used to illustrate the pervasiveness of the transfer and diffusion of aerospace innovations. These modes also provide a basis for distinguishing the unique characteristics of the NASA Technology Utilization Program. An examination is reported of the ways in which NASA-generated technology is contributing to beneficial social change in five major areas of human concern: health, environment, safety, transportation, and communication.

Rusnak, J. J.↗
NASA NTRS2009

Axial and Centrifugal Compressor Mean Line Flow Analysis Method

This paper describes a method to estimate key aerodynamic parameters of single and multistage axial and centrifugal compressors. This mean-line compressor code COMDES provides the capability of sizing single and multistage compressors quickly during the conceptual design process. Based on the compressible fluid flow equations and the Euler equation, the code can estimate rotor inlet and exit blade angles when run in the design mode. The design point rotor efficiency and stator losses are inputs to the code, and are modeled at off design. When run in the off-design analysis mode, it can be used to generate performance maps based on simple models for losses due to rotor incidence and inlet guide vane reset angle. The code can provide an improved understanding of basic aerodynamic parameters such as diffusion factor, loading levels and incidence, when matching multistage compressor blade rows at design and at part-speed operation. Rotor loading levels and relative velocity ratio are correlated to the onset of compressor surge. NASA Stage 37 and the three-stage NASA 74-A axial compressors were analyzed and the results compared to test data. The code has been used to generate the performance map for the NASA 76-B three-stage axial compressor featuring variable geometry. The compressor stages were aerodynamically matched at off-design speeds by adjusting the variable inlet guide vane and variable stator geometry angles to control the rotor diffusion factor and incidence angles.

Veres, Joseph P.↗
DOE OSTI2016

The role of surface diffusion and wing tilt in the formation of localized stacking faults in high In-content InGaN MQW nanostructures

Yellow and green emitting multiple quantum well structures are grown on nanostripe templates with {10-11} facets. SEM and cathodoluminescence measurements show a correlation between rough surface morphology near the bottom of the stripes and non-radiative recombination centers. Transmission electron microscopy (TEM) analysis shows that these surface instabilities are a result of stacking faults generated from the quantum well (QW) regions near the bottom of the pyramid that propagate to the surface. HRTEM images show that the stacking faults are I{sub 1} type which is formed by removal of one half basal plane to relieve the compressive strain in the InGaN QW. Thicker QWs near the bottom as a result of growth rate enhancement due to the surface diffusion of the precursors from the mask regions cause increased strain. Additionally, the compressive strain induced by the bending of the nanostructure towards the growth mask further increases the strain experienced by the QW thereby causing the localized defect generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Submarine landslides triggered by destabilization of high-saturation hydrate anomalies: LANDSLIDES CAUSED BY HYDRATE ANOMALIES

Submarine landslides occur along continental margins at depths that often intersect the gas hydrate stability zone, prompting suggestions that slope stability may be affected by perturbations that arise from changes in hydrate stability. Here we develop a numerical model to identify the conditions under which the destabilization of hydrates results in slope failure. Specifically, we focus on high-saturation hydrate anomalies at fine-grained to coarse-grained stratigraphic boundaries that can transmit bridging stresses that decrease the effective stress at sediment contacts and disrupt normal sediment consolidation. We evaluate slope stability before and after hydrate destabilization. Hydrate anomalies act to significantly increase the overall slope stability due to large increases in effective cohesion. However, when hydrate anomalies destabilize there is a loss of cohesion and increase in effective stress that causes the sediment grains to rapidly consolidate and generate pore pressures that can either trigger immediate slope failure or weaken the surrounding sediment until the pore pressure diffuses away. In cases where failure does not occur, the sediment can remain weakened for months. In cases where failure does occur, we quantify landslide dynamics using a rate and state frictional model and find that landslides can display either slow or dynamic (i.e., catastrophic) motion depending on the rate-dependent properties, size of the stress perturbation, and the size of the slip patch relative to a critical nucleation length scale. Our results illustrate the fundamental mechanisms through which the destabilization of gas hydrates can pose a significant geohazard.

58 GEOSCIENCES↗
DOE OSTI2018

Formation of helium-bubble networks in tungsten

The nucleation and subsequent growth of helium bubbles in bulk tungsten is investigated using molecular dynamics simulations. By considering a setting that includes the diffusion process of helium clusters, we study their attachment to existing bubbles and their interaction with tungsten crowdion structures generated in the bubble growth process. Here, we find that incoming helium atoms, and especially small helium clusters, can become trapped in the crowdion structures, providing nucleation sites for new helium bubbles, and leading to a distributed network of bubbles rather than a single, growing bubble. The nature of this network depends on both the temperature and the implantation flux of helium. Our results indicate that the kinetic interaction of He with generated dislocations is a key factor dictating the evolution of bubble distributions in plasma-exposed tungsten.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A voltage-gated pore for translocation of tRNA

Highlights: •A tRNA translocating complex was assembled from purified proteins. •The complex translocates tRNA at a membrane potential of ∼60 mV. •Translocation requires Cys and His residues in the Fe–S center of RIC6 subunit. -- Abstract: Very little is known about how nucleic acids are translocated across membranes. The multi-subunit RNA Import Complex (RIC) from mitochondria of the kinetoplastid protozoon Leishmania tropica induces translocation of tRNAs across artificial or natural membranes, but the nature of the translocation pore remains unknown. We show that subunits RIC6 and RIC9 assemble on the membrane in presence of subunit RIC4A to form complex R3. Atomic Force Microscopy of R3 revealed particles with an asymmetric surface groove of ∼20 nm rim diameter and ∼1 nm depth. R3 induced translocation of tRNA into liposomes when the pH of the medium was lowered to ∼6 in the absence of ATP. R3-mediated tRNA translocation could also be induced at neutral pH by a K{sup +} diffusion potential with an optimum of 60–70 mV. Point mutations in the Cys{sub 2}–His{sub 2} Fe-binding motif of RIC6, which is homologous to the respiratory Complex III Fe–S protein, abrogated import induced by low pH but not by K{sup +} diffusion potential. These results indicate that the R3 complex forms a pore that is gated by a proton-generated membrane potential and that the Fe–S binding region of RIC6 has a role in proton translocation. The tRNA import complex of L. tropica thus contains a novel macromolecular channel distinct from the mitochondrial protein import pore that is apparently involved in tRNA import in some species.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energy data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microstructure evolution and mechanical performance of nickel based superalloy C1023 at elevated temperatures

Highlights: • Growth and strengthening mechanisms of carbide in superalloy C1023 were investigated. • Carbide dendrite primary arm grows selectively based on the vertex of blocky carbonitride. • Monolayer or multilayer carbide dendrite arm has certain crystal relationship with γ′ and γ. • Plastic deformation of γ hinders interior crack propagating from MC to matrix at 650 °C. • Oxidation of GBs significantly weakens the tensile strength of the superalloy at 850 °C. - Abstract: Microstructure evolution of polycrystalline nickel based superalloy C1023 casting was investigated by comparing as cast superalloy and heat treated superalloy in the paper. Influences of strengtheners and carbides on the tensile behaviors of heat treated superalloy at different temperatures (20 °C, 650 °C, and 850 °C) were studied. Resulting data from deep corrosion suggested that growth mode of scripted carbide included nucleation on the vertex of blocky carbonitride, expansion of dendrite arm in C-rich area, and enlargement of dendrite cap. Decomposition of MC carbide generated numerous octahedral M{sub 23}C{sub 6} carbide as well as nanoscale Cr-Mo-rich nuclei. Diffusion of Mo from γ to precipitates such as γ', MC, and M{sub 23}C{sub 6}, occurred during the heat treatment while irregular γ' (4 nm–500 nm) transformed into cuboidal particles. At 650 °C, no significant deterioration of tensile strength was found while plastic deformation ability of γ base was improved. Oxidation of grain boundaries (GBs) dominated the crack behavior of the superalloy at 850 °C.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Three-dimensional hollow-structured binary oxide particles as an advanced anode material for high-rate and long cycle life lithium-ion batteries

Transition metal oxides are among the most promising anode candidates for next-generation lithium-ion batteries for their high theoretical capacity. However, the large volume expansion and low lithium ion diffusivity leading to a poor charging/discharging performance. In this study, we developed a surfactant and template-free strategy for the synthesis of a composite of Co x Fe 3–x O 4 hollow spheres supported by carbon nanotubes via an impregnation–reduction–oxidation process. The synergy of the composite, as well as the hollow structures in the electrode materials, not only facilitate Li ion and electron transport, but also accommodate large volume expansion. Using state-of-the-art electron tomography, we directly visualize the particles in 3-D, where the voids in the hollow structures serve to buffer the volume expansion of the material. These improvements result in a high reversible capacity as well as an outstanding rate performance for lithium-ion battery applications. As a result, this study sheds light on large-scale production of hollow structured metal oxides for commercial applications in energy storage and conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamic and Kinetic Roles of H2 in Structure Evolution of Urchin-like Co: A density functional theory study

Small gas molecules working as good capping agents play important roles in controlling the morphologies and surface structures of the metal nanocrystals. In present work, the thermodynamic and kinetic roles of H2 molecule played on the morphology of Co nanocrystal were systematically studied based on density functional theory (DFT). The Gibbs surface free energies (?) of Co(100), Co(110) and Co(111) under different hydrogen surface coverages were investigated by ab initio thermodynamics, based on which i) the phase diagrams of stable H coverage on each plane were obtained; ii) the morphology evolutions of the Co nanocrystals with various surface hydrogen coverages were further predicted by Wulff construction. It was revealed that addition of H2 could change the facet stability generating diverse morphological Co nucleus. The kinetic role of H2 was further explored by DFT during adatom Co surface diffusions under different H coverages (?H), which suggested that except for Co(100) at ?H of 0.56 ML, the surface H would hinder Co surface diffusions. The projected density of state (PDOS) gave a deeper insight that the electronic structures of the Co adatom could be alerted by addition of the surface H, which thereby affected its surface diffusion ability. X. Wang, N. Liu, Q. Zhang, X. Liang, and B. Chen were financially supported by the National Natural Science Foundation of China (No. 21476012, 21571012, and 91534201). D. Mei was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the facility user proposal grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

Nanocrystal Co, Surface free energy, Surface diffu↗
DOE OSTI2020

Topological background discrimination in the PandaX-III neutrinoless double beta decay experiment

The PandaX-III experiment plans to search for neutrinoless double beta decay (0ν ββ ) of 136 Xe in the China JinPing underground Laboratory (CJPL). The experiment will use a high pressure gaseous time projection chamber (TPC) to register both the energy and the electron track topology of an event. This article is devoted to demonstrate our particular detector setup capabilities for the identification of 0ν ββ and the consequent background reduction. As software tool we use REST, a framework developed for the reconstruction and simulation of TPC-based detector systems. We study the potential for background reduction by introducing appropriate parameters based on the properties of 0ν ββ events. We exploit for the first time not only the energy density of the electron track-ends, but also the electron scattering angles produced by an electron near the end of its trajectory. To implement this, we have added new algorithms for detector signal and track processing inside REST. Their assessment shows that background can be reduced by about 7 orders of magnitude while keeping 0ν ββ efficiency above 20% for the PandaX-III baseline readout scheme, a two-dimensional 3 mm pitch stripped readout. More generally, we use the potential of REST to handle 2D/3D data to assess the impact on signal-to-background significance at different detector granularities, and to validate the PandaX-III baseline choice. Finally, we demonstrate the additional potential to discriminate surface background events generated at the readout plane in the absence of to, by making use of event parameters related with the diffusion of electrons.

Majorana↗
DOE OSTI2016

Plasma physics effects on thermonuclear burn rate in the presence of hydrodynamic mix

Hydrodynamic mix can significantly degrade thermonuclear burn rate in an inertial confinement fusion (ICF) target. Successful mitigation requires a detailed understanding of the physical mechanisms by which mix affects burn. Here we summarize the roles of three distinct plasma physics effects on burn rate. The first is the well-known effect of enhanced thermal energy loss from the hot spot and the mitigating role of self-generated or externally-applied magnetic field. The second is the fuel ion separation via inter-species ion diffusion driven by the powerful thermodynamic forces exacerbated by mix during the implosion process. The third is the fusion reactivity modification by fast ion transport in a mix-dominated ICF target, where hot plasma is intermingled with cold fuel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Nitrogen mass transfer models for plasma-based low-energy ion implantation

The nitrogen mass transfer process in plasma-based low-energy ion implantation (PBLEII) is theoretically and experimentally studied in order to explore the process mechanism of PBLEII and therefore to optimize the apparatus design and the process conditions. An electron cyclotron resonance (ECR) microwave discharge generates the nitrogen plasma with a high density of 10{sup 11}–10{sup 12} ions/cm{sup 3}, which diffuses downstream to the process chamber along the divergent magnetic field. The nitrogen ions in the plasma implant into the surface and transport to the matrix of an austenitic stainless steel under the low negative pulsed bias of −2 kV at a process temperature of 400 °C. A global plasma model is used to simulate the ECR microwave plasma discharge for a range of working pressures and microwave powers. The fluid models are adopted to calculate the plasma downstream diffusion, the sheath expansion and the low-energy ion implantation on the surface. A nonlinear kinetic discrete model is established to describe the nitrogen transport in the austenitic stainless steel and the results are compared with the experimental measurements. Under an average implantation current density of 0.3–0.6 mA/cm{sup 2}, the surface nitrogen concentration in the range from 18.5 to 29 at. % is a critical factor for the nitrogen transport in the AISI 304 austenitic stainless steel by PBLEII, which accelerates the implanted nitrogen diffusion inward up to 6–12 μm during a nitriding time of 4 h.

36 MATERIALS SCIENCE↗