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At least 1,549 records · Page 86

Cold dark matter. 2: Spatial and velocity statistics

We examine high-resolution gravitational N-body simulations of the omega = 1 cold dark matter (CDM) model in order to determine whether there is any normalization of the initial density fluctuation spectrum that yields acceptable results for galaxy clustering and velocities. Dense dark matter halos in the evolved mass distribution are identified with luminous galaxies; the most massive halos are also considered as sites for galaxy groups, with a range of possibilities explored for the group mass-to-light ratios. We verify the earlier conclusions of White et al. (1987) for the low-amplitude (high-bias) CDM model-the galaxy correlation function is marginally acceptable but that there are too many galaxies. We also show that the peak biasing method does not accurately reproduce the results obtained using dense halos identified in the simulations themselves. The Cosmic Background Explorer (COBE) anisotropy implies a higher normalization, resulting in problems with excessive pairwise galaxy velocity dispersion unless a strong velocity bias is present. Although we confirm the strong velocity bias of halos reported by Couchman & Carlberg (1992), we show that the galaxy motions are still too large on small scales. We find no amplitude for which the CDM model can reconcile simultaneously and galaxy correlation function, the low pairwise velocity dispersion, and the richness distribution of groups and clusters. With the normalization implied by COBE, the CDM spectrum has too much power on small scales if omega = 1.

Gelb, James M.↗

Interfacial charge transfer and interaction in the MXene/TiO 2 heterostructures

Hybrid materials of MXenes [two-dimensional (2D) carbides and nitrides] and transition-metal oxides have shown great promise in electrical energy storage (EES) and 2D heterostructures have been proposed as the next-generation electrode materials to expand the limits of current technology. Here we use first principles density functional theory to investigate the interfacial structure, energetics, and electronic properties of the heterostructures of MXenes (Ti n+1 C n T 2 ; T = terminal groups) and anatase TiO 2 . We find that the greatest work-function differences are between OH-terminated MXene (1.6 eV) and anatase TiO 2 (101) (6.4 eV), resulting in the largest interfacial electron transfer (~0.9e/nm 2 across the interface) from MXene to the TiO 2 layer. This interface also has the strongest adhesion and is further strengthened by hydrogen bond formation. For O–, F–, or mixed O–/F– terminated Ti n+1 C n MXenes, electron transfer is minimal and interfacial adhesion is weak for their heterostructures with TiO 2 . The strong dependence of the interfacial properties of the MXene/TiO 2 heterostructures on the surface chemistry of the MXenes will be useful to tune the heterostructures for EES applications.

2-dimensinal systems↗

Crystal structure of elvitegravir Form II, C 23 H 23 ClFNO 5

The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P2 1 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å 3 , and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H∙∙∙O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H∙∙∙O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

De novo fabrication of multi-heteroatom-doped carbonaceous materials via an in situ doping strategy

Finding a succinct strategy to fabricate multi-heteroatom-doped nanoporous carbonaceous materials is a long-term challenge and highly desired research topic. The key to success is the rational design of easy to obtain and functionalized precursors. Herein, de novo fabrication of carbonaceous materials doped with multiple heteroatoms namely boron, nitrogen, oxygen, fluorine, and sulfur was achieved via a one-step in situ doping procedure using task-specific ionic liquids (TSILs) as precursors. Our strategy hinges on the adoption of particularly designed TSILs with structures functionalized with (1) boron source-containing anions, (2) imidazolium functionalities as the carbon and nitrogen source, (3) nitrile groups capable of trimerization during the heating process, and (4) bis(trifluoromethanesulphonyl)imide and related anions performing as the source of heteroatoms (i.e., fluorine, nitrogen, sulfur, and oxygen) and porogens. The unique structures of the as-prepared TSILs make them qualified precursors for the production of multi-heteroatom-doped carbonaceous materials through simple thermal treatment, with surface areas up to 1021 m 2 g -1 . The introduction of multiple heteroatoms provides the carbonaceous materials with efficient adsorption performance for the capture of hazardous anionic pollutants, dyes, and neutral organic molecules. This finding expands the versatility of TSILs with multi-functionalized architectures, delivering nanoporous materials with wide applications.

36 MATERIALS SCIENCE↗

Fourfold Clusters of Rovibrational Energies in H2Te Studied With an Ab Initio Potential Energy Function

We report an ab initio investigation of the cluster effect (i.e., the formation of nearly degenerate, four member groups of rotation-vibration energy levels at higher J and K(sub a). values) in the H2Te molecule. The potential energy function has been calculated ab initio at a total of 334 molecular geometries by means of the CCSD(T) method where the (1s-4f) core electrons of Te were described by an effective core potential. The values of the potential energy function obtained cover the region up to around 10,000/cm above the equilibrium energy. On the basis of the ab initio potential, the rotation-vibration energy spectra of H2Te-130 and its deuterated isotopomers have been calculated with the MORBID (Morse Oscillator Rigid Bender Internal Dynamics) Hamiltonian and computer program. In particular, we have calculated the rotational energy manifolds for J less than or = 40 in the vibrational ground state, the upsilon(sub 2) state, the "first triad" (the upsilon(sub l)/upsilon(sub 3)/2upsilon(sub 2) interacting vibrational states), and the "second triad" (the upsilon(sub 1) + upsilon(sub 2/upsilon(sub 2) + upsilon(sub 3)/3upsilon(sub 2) states) of H2Te-130. We find that the cluster formation in H2Te is very similar to those of of H2Se and H2S, which we have studied previously. However, contrary to semiclassical predictions, we do not determine any significant displacement of the clusters towards lower J values relative to H2Se. Hence the experimental observation of the cluster states in H2Te will be at least as difficult as in H2Se.

Jensen, Per↗

Artificial Gravity as a Multi-System Countermeasure: Effects on Cognitive Function

The Space Flight Cognitive Assessment Tool for Windows (WinSCAT) is a medical requirement on the International Space Station, and its purpose is to evaluate cognitive functioning after physical insult (e.g., head trauma, decompression sickness, exposure to toxic gases, medication side effects). The current objective is to assess cognitive functioning in a long duration space mission analog environment where Artificial Gravity is being applied as a countermeasure in a Bed Rest study. Methods: Fifteen male subjects (8 treatment and 7 control) who participated in 21 days of -6 degree head-down bed rest were assessed. Three practice and three baseline WinSCAT test sessions were administered during the pre-bed rest phase of study participation. During the bed rest phase, the WinSCAT test was scheduled every other day, following the centrifuge, for a total of 10 test sessions. (The treatment group received 60 minutes of centrifugation each day during the 21 days of bed rest. The control subjects were strapped to the centrifuge for the same length of time as the treatment group but were not spun.) During the post-bed rest (reconditioning) phase, the test was administered 4 times. Results: Individual differences were found both within and between the treatment and control groups. After controlling for the number of subjects in each group, the treatment group accounted for more off-nominal WinSCAT scores than the control group. Conclusions:There is some preliminary evidence that centrifuge spinning might negatively impact cognitive functioning. However, due to sample size limitations, it cannot be ascertained whether there were significant differences in cognitive performance between the treatment and control groups. If centrifugation had a negative effect on cognitive functioning, consistent decrements would be expected to be found with all treatment subjects across time. Individual differences in underlying cognitive ability and motivation level are other possible explanations for the results found in this study.

Sipes, Walter E.↗

Advancing Satellite-Constrained Modeled Air-Sea CO 2 Fluxes With a Focus on the Strength of the Southern Ocean Carbon Sink

Challenge and Motivation: The ocean plays a critical role in mitigating climate change by removing approximately a quarter of annual anthropogenic CO 2 emissions from the atmosphere. Model-based estimates point to the Southern Ocean as a key marine region, responsible for approximately 40 % of the anthropogenic carbon uptake by the global ocean. However, the contemporary strength of the Southern Ocean carbon sink has recently come into question. On the one hand, airborne-based observations of atmospheric CO 2 gradients indicate that the Southern Ocean represents a strong net sink of atmospheric CO 2 , consistent in magnitude with atmospheric inversion estimates and surface-ocean partial pressure of CO 2 (pCO 2 )-based products. On the other hand, estimates of pCO 2 based on in situ pH measurements taken by biogeochemical profiling floats yield strong wintertime outgassing fluxes that greatly reduce the Southern Ocean’s annually integrated CO 2 uptake. This uncertainty in the strength of the Southern Ocean air-sea CO 2 flux and its role in the global carbon cycle hinders our ability to constrain global carbon fluxes, one of the major goals of NASA’s Carbon Monitoring System (CMS). Opportunity: The NASA Ocean Biogeochemical Model (NOBM) produces near-global pCO 2 and air-sea CO 2 flux estimates that are currently included into the NASA’s Goddard Earth Observing System (GEOS) models in support of the CMS effort to monitor global carbon fluxes. The NOBM assimilates ocean color data to improve the representation of biogeochemical fluxes and overcome spatial and temporal gaps in the space-based retrievals. Here, we propose to advance the satellite-constrained flux estimates by investigating the uncertainties in the Southern Ocean air-sea CO 2 flux produced by the NOBM, and assess the value that remote sensing ocean color data can have in providing improved estimates of carbon fluxes in the ocean. Our proposed work includes the delivery of refined in situ float-based carbon fluxes to serve as a constraint on the model-based estimates. Taking advantage of the model’s integration of satellite ocean color data to represent multiple phytoplankton groups, we propose to deliver maps of biogenic carbon export specific to each modeled phytoplankton type and investigate the role of ecological plankton complexity in regulating marine carbon uptake and export. Goals: (a) Delivery of seasonally-adjusted float-based Southern Ocean air-sea CO 2 fluxes: We will produce updated and improved float-based air-sea CO 2 fluxes that will serve as a bias-reduced float-based constraint to evaluate our model-based estimates of the NOBM. (b) Investigation of uncertainties in Southern Ocean air-sea CO 2 flux from the NOBM: Modeled air-sea carbon fluxes will be evaluated against the updated float product as well as ship- and airborne-based data to identify uncertainties and potential model deficiencies. (c) Delivery of model-based carbon export partitioning by phytoplankton functional types (PFTs): We will produce depth-resolved maps of particulate organic export production integrated for all phytoplankton groups and allocated to each individual PFT in the model. The expected significance of this goal is to quantify the role that the functional-oriented diversity in phytoplankton groups represented in the NOBM plays in regulating air-sea CO 2 fluxes in the Southern Ocean.

Lionel A. Arteaga↗

Superconductivity in a uranium containing high entropy alloy

Abstract High entropy alloys (HEA) are an unusual class of materials where mixtures of elements are stochastically arrayed on a simple crystalline lattice. These systems exhibit remarkable functionality, often along several distinct axes: e.g., the examples [TaNb] 1-x (TiZrHf) x are high strength and damage resistant refractory metals that also exhibit superconductivity with large upper critical fields. Here we report the discovery of an f -electron containing HEA, [TaNb] 0.31 (TiUHf) 0.69 , which is the first to include an actinide ion. Similar to the Zr-analogue, this material crystallizes in a body-centered cubic lattice with the lattice constant a = 3.41(1) Å and exhibits phonon mediated superconductivity with a transition temperatures T c ≈ 3.2 K and upper critical fields H c2 ≈ 6.4 T. These results expand this class of materials to include actinide elements, shows that superconductivity is robust in this sub-group, and opens the path towards leveraging HEAs as functional waste forms for a variety of radioisotopes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Selective recovery of rare earth elements with ligand-functionalized polymers in fixed-bed adsorption columns

Rare earth elements (REE) are a group of valuable metals with growing demand and broad applications. Mineral ores, the traditional sources of REE, require significant capital investment and their refinement has been a source of environmental contamination. Industrial fluids and natural REE-bearing liquids are potential alternative sources for these metals. This work investigated the performance and REE selectivity of polymer resin beads functionalized with N,N-bis(phosponomethyl)glycine (BPG) for extraction of REE from saline solutions in fixed-bed adsorption columns. Competitive batch adsorption experiments were conducted with various metals (Nd, Gd, Ho, Al, Fe, Co, Ni, Ba, Pb, Th, and U) and the BPG-functionalized resins were up to 137 times more selective for REE than aminated resins. In column experiments, the BPG-functionalized resins preferentially adsorbed heavier metals and REE were strongly retained in the functionalized column, taking 270 times longer than the amine column to reach 10% breakthrough and 128 times longer to reach 50% breakthrough. REE bound to the BPG-functionalized resins were recovered with a dilute HNO3 solution, yielding REE concentrations up to 236 times higher than the influent feedstock. This work provides new insight into the operational performance of novel functionalized adsorbents for recovery of REE from saline fluids.

42 ENGINEERING↗

Experiment K-7-16: Effects of Microgravity or Simulated Launch on Testicular Function in Rats

Fixed or frozen testicular tissues from five rats per group were analyzed by: subjective and quantitative evaluations of spermatogenesis; Northern-blot analysis for expression of selected genes; quantification of testosterone and receptors for LH; and morphometric analysis of Leydig cells. Based on observations of fixed tissue, it was evident that some rats in the flight and vivarium groups had testicular abnormalities unassociated with treatment, and probably existing when they were assigned randomly to the four treatment groups; the simulated-launch group contained no abnormal rat. Lesions induced in testes of caudal-elevation rats precluded discernment of any pre-existing abnormality. Considering rats without pre-existing abnormalities, diameter of seminiferous tubules and numbers of germ cells per tubule cross section were lower (E less than 0.05) in flight rats than in simulated-launch or vivarium rats. However, ratios of germ cells to each other, or to Sertoli cells, and number of homogenization-resistant spermatids did not differ from values for simulated-launch or vivarium controls. There was no effect of flight on normal expression of testis-specific hsp gene products, or evidence for production of stress-inducible transcripts of the hsp70 or hsp90 genes. Concentration of receptors for rLH in testicular tissue, and surface densities of smooth endoplasmic reticulum and peroxisomes in Leydig cells, were similar in flight and simulated-launch rats. However, concentrations of testosterone in testicular tissue or peripheral blood plasma were reduced (P less than 0.05) in flight rats to less than 20 percent of values for simulated-launch or vivarium controls. Thus, spermatogenesis was essentially normal in flight rats, but production of testosterone was severely depressed. Sequela of reduced androgen production on turnover of muscle and bone should be considered when interpreting data from mammals exposed to microgravity.

Amann, R. P.↗

Hydrocarbon polymers containing ammonium functionality

Described herein are cationic polymers having a plurality of quaternary amino groups, methods of making such polymers, and uses of such polymers as ion exchange membranes in electrochemical devices.

Laskowski, Carl A.↗

Mechanosensitive Ion Channels in Bacteria: Functional Domains and Mechanisms of Gating

The past funding period was productive for the group. The progress in the mechanosensitive channel field was critically affected in the end of 1998 by the solution of the crystal structure of the mycobacterial homolog of MscL by our colleagues from Caltech. Having the structure of TbMscL in the closed state, we developed a detailed homology model of EcoMscL, and related the structural model with the wealth of functional phenomenology available for the E. coli version of the channel (EcoMscL). The biophysical properties of the open MscL helped to model the open conformation and infer the pathway for the entire gating transition. The following experiments provided strong support to the atomic model of the gating process, and allowed to make further predictions. The work has advanced our understanding of tension-driven conformational transitions in membrane-embedded mechanosensory proteins, determine major energetic contributions and set the stage for further exploration of the whole family of mechanosensitive channels. The results have been published in seven experimental and theoretical papers, with three other papers currently in press or in preparation.

Sukharev, Sergei↗

Functional states of the operator

A study was made of the changes that occur in the functional state of the operator as he does his job. The functional state of the operator is understood to mean the available characteristics of his functions and qualities which, directly or indirectly, determine how he receives, processes, and reads out information. These characteristics change, depending on many conditions found on the job, and can be higher or lower, than those values which exist in the so-called operator rest state, when the person is doing nothing, but is ready to act. A number of environmental factors, directly or indirectly related to the job, act on the operator controlling a system. Analysis of the causes of changes in the functional state suggests they can be broken down into two main groups: those associated with the physical characteristics of the influencing factors, and those attributable to the informational structure of the signals. There are as well many internal causes, primarily changes in the basic properties of those functions on which operator performance depends for the most part, that affect the functional state.

Medvedev, V. I.↗

c -functions in higher-derivative flows across dimensions

In the context of gravitational theories describing renormalization group flows across dimensions via AdS/CFT, we study the role of higher-derivative corrections to Einstein gravity. We use the Null Energy Condition to derive monotonicity properties of candidate holographic central charges formed by combinations of metric functions. We also implement an entropic approach to the characterization of the four-derivative flows using the Jacobson-Myers functional and demonstrate, under reasonable conditions, monotonicity of certain terms in the entanglement entropy via the appropriate generalization of the Ryu-Takayanagi prescription. In particular, we show that any flow from a higher dimensional theory to a holographic CFT 2 satisfies a type of monotonicity. We also uncover direct relations between NEC-motivated and entropic central charges.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NanoDesign: Concepts and Software for a Nanotechnology Based on Functionalized Fullerenes

Eric Drexler has proposed a hypothetical nanotechnology based on diamond and investigated the properties of such molecular systems. While attractive, diamonoid nanotechnology is not physically accessible with straightforward extensions of current laboratory techniques. We propose a nanotechnology based on functionalized fullerenes and investigate carbon nanotube based gears with teeth added via a benzyne reaction known to occur with C60. The gears are single-walled carbon nanotubes with appended coenzyme groups for teeth. Fullerenes are in widespread laboratory use and can be functionalized in many ways. Companion papers computationally demonstrate the properties of these gears (they appear to work) and the accessibility of the benzyne/nanotube reaction. This paper describes the molecular design techniques and rationale as well as the software that implements these design techniques. The software is a set of persistent C++ objects controlled by TCL command scripts. The c++/tcl interface is automatically generated by a software system called tcl_c++ developed by the author and described here. The objects keep track of different portions of the molecular machinery to allow different simulation techniques and boundary conditions to be applied as appropriate. This capability has been required to demonstrate (computationally) our gear's feasibility. A new distributed software architecture featuring a WWW universal client, CORBA distributed objects, and agent software is under consideration. The software architecture is intended to eventually enable a widely disbursed group to develop complex simulated molecular machines.

Globus, Al↗

Architecture for fiber-optic sensors and actuators in aircraft propulsion systems

This paper describes a design for fiber-optic sensing and control in advanced aircraft Electronic Engine Control (EEC). The recommended architecture is an on-engine EEC which contains electro-optic interface circuits for fiber-optic sensors. Size and weight are reduced by multiplexing arrays of functionally similar sensors on a pairs of optical fibers to common electro-optical interfaces. The architecture contains interfaces to seven sensor groups. Nine distinct fiber-optic sensor types were found to provide the sensing functions. Analysis revealed no strong discriminator (except reliability of laser diodes and remote electronics) on which to base a selection of preferred common interface type. A hardware test program is recommended to assess the relative maturity of the technologies and to determine real performance in the engine environment.

Glomb, W. L., Jr.↗

Extrinsic n-type doping of Cd 3 As 2 thin films

Cd 3 As 2 provides an excellent platform for studying the physics of three-dimensional Dirac semimetals due to its stability as well as its compatibility with thin film growth. Crystals made using both bulk and thin film synthesis are unintentionally doped n-type, and other than introducing Zn to reduce the carrier concentration, no efforts have been reported to alter this intrinsic doping without major changes to the band structure. Here, group VI elements Te and Se are introduced during epitaxy to increase the electron concentration of the films. Starting from an unintentionally doped electron concentration of 1–2 × 10 17 cm -3 , concentrations of up to 3 × 10 18 cm -3 are achieved. Analysis of Shubnikov–de Haas oscillations reveals good agreement in calculated effective mass and Fermi velocity of highly doped films with unintentionally doped single crystals with similar electron concentrations. The density functional theory is also performed to study the effects of group VI substitutions and confirms no strong perturbations in the electronic structure. This work ultimately demonstrates tunability in the carrier concentration using extrinsic dopants without substantial changes in the band structure, allowing for intentional design of Fermi-level position for device applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗