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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The Influence of Soil Properties on Sea-Breeze Circulations in the Southeast U.S.

Sea-breeze circulations (SBCs) are common weather phenomena at and near coastal regions. They form because of a thermal gradient between the land surface at the coast and the sea surface. In a mid-day regime, a “thermal low” generated at the warm coast will lead to rising air motion, creating a wind shift coming from the sea near the surface displacing the coastal air. A “return flow” moving back towards the sea is generated by upper-level divergence because of the rising motion from the thermal low. SBCs propagate and serve as a method of urban pollutant dispersion in the Los Angeles region of California and are constrained to the coast due to the topography of surrounding mountains serving as a boundary for further inland propagation. Within the northeast U.S. SBCs are seen in the warm season but tend to remain coastally bound due to Coriolis distortion over long distances. Within the southeast U.S. (SEUS), the paradigmatic example of SBCs occurs over the Florida peninsula, where thunderstorms form on a nearly daily occurrence due to the convergence of SBCs from the east and west sides of the peninsula. However, there are further examples of sea-breezes in the SEUS that warrant study. Within the region bordering the SEUS and the Mid-Atlantic, just east of the southern Appalachian Mountains, warm-season SBCs form at the coast of Georgia and the Carolinas. Relatively flat topography ~150-200km inland allows for mostly unimpeded inland SBC propagation. Through visual analysis, Viner et al. catalogued several SBCs that propagated as far inland as the Central Savannah River Area surrounding Augusta, Georgia. Wermter et al. found that while the land-sea thermal gradient at the coast can influence coastal SBC genesis, the inland-coastal thermal gradient over the land is the primary influencer on the speed and depth of inland propagation of SBCs in this region. Additionally, soil moisture itself is a known correlative factor to sea-breeze formation, as it influences the soil temperature and the thermal gradient needed for SBC genesis and inland penetration. Physick determined that higher latent heat fluxes associated with wetter soil dampen the land-sea thermal gradient and suppress the formation of a SBC. Physick determined that higher latent heat fluxes associated with wetter soil dampen the land-sea thermal gradient and suppress the formation of a SBC. Conversely, drier soil enhances the thermal gradient and promotes SBC formation. However, while there is an inverse relationship between soil moisture and SBCs, higher soil moisture can actually promote more convective rainfall following a SBC if it does not significantly impact the thermal gradient. While the relationship between soil moisture and SBC formation has been conceptually explored and modeled numerically, there is a research gap in observed connections. The Soil Moisture Active Passive (SMAP) satellite mission has been operational since 2015 and has been used to create high-resolution re-analytical Level 4 (L4) datasets of soil moisture and soil temperature at different soil depths: the surface (0-5cm) and rootzone (0-1m). The surface soil temperature effectively acts as the “skin temperature” of the surface at these levels, and a spatial map of the land-sea as well as the coastal-inland thermal gradients can be represented. SMAP data are also assimilated in some atmospheric models such at the High Resolution Rapid Refresh (HRRR) mesoscale model. We propose leveraging the use of SMAP products to fill in spatial gaps left by weather and mesonet stations within the SEUS region, as well as assessing the effectiveness of utilizing SMAP products towards SBC forecasting in both deterministic and machine learning (ML) models.

58 GEOSCIENCES↗
NASA NTRS1983

Synthetic aperture radar imaging from an inclined geosynchronous orbit

Images of earth can be produced with an assumed synthetic aperture radar (SAR) on a satellite platform undergoing a nutating relative motion from geosynchronous altitude. From a 50 deg inclined circular orbit, the contiguous United States can be imaged in about 3 h of segmented operation at 100-m resolution with 4-azimuth-look averaging. The 2450-MHz transmitter radiates 1312 W of average power from a steerable 15-m-diam antenna. The SAR can image daily an area bounded longitudinally and latitudinally.

Tomiyasu, K.↗
DOE OSTI2021

Modeling and Analysis for Spent Nuclear Fuel Seismic Testing

Note: This is the final public release version of PNNL-31671 Draft, which was previously released to the sponsor for review. The intent is the public release version will be PNNL-31671. There are no significant changes from the earlier draft version. This unlimited distribution report is the deliverable for M3SF-21PN010202014: Modeling and Analysis for Spent Nuclear Fuel Seismic Testing. This report summarizes the modeling, analysis, and test plan support completed by Pacific Northwest National Laboratory for the spent nuclear fuel dry storage system seismic test plan through May of 2021. Test plan preparation is planned to continue until the seismic test is completed in July of 2022. This report covers preliminary structural dynamic model development and computer-aided design of test hardware. Based on preliminary modeling, the strongest earthquakes under consideration in this test program provide mechanical loading on the spent nuclear fuel that is comparable to the 30 cm cask drop scenario, although the loads do not appear to be strong enough to cause significant permanent deformation of the fuel assembly spacer grids. The potential for grid deformation during the test will be assessed when the proposed shake table motion becomes available. The weakest earthquakes considered in this test are expected to be comparable to the mechanical loads witnessed in the multimodal transportation test of 2017. The horizontal canister system is predicted to provide nearly-uniform loading condition on the fuel assemblies it contains, while the vertical cask system is predicted to cause non-uniform dynamic loads on the fuel assemblies. In the horizontal case, gravity keeps the fuel assemblies in contact with one basket wall surface unless the loads are strong enough to cause a separation. In the vertical case, the fuel assemblies are relatively long and slender, and seismic motion in the anticipated test range is predicted to cause the assemblies to lean, tilt, and impact the basket walls throughout the seismic event. These gap closures are a nonlinear force transmission condition, so the vertical system is expected to have more variation and variability than the horizontal system. While the horizontal system is expected to have a relatively more linear response than the vertical system, there is still the potential for nonlinear behavior in the horizontal system because the fuel assemblies are free to slide, bounce, and impact the basket walls if the seismic loads are strong enough. One major conclusion of this study is that the use of mixed fuel assemblies in the canister will be acceptable. There are differences in overall system response when the mass, center of gravity, or gaps are changed, but the changes in response are within the bounds of a system that contains completely homogeneous fuel assemblies. One important observation is that the loading for each individual fuel assembly within the vertical canister is expected to be different from that of the others because of nonlinearities in the system. The horizontal canister system is expected to have a more uniform and more predictable response than the vertical canister, making variations in fuel assembly characteristics easier to account for. One important recommendation that comes from this modeling work is to repeat some of the strongest shake tests at different angles, particularly for the vertical cask system. Modeling predicts that strong seismic motion will cause the fuel assemblies to close initial gaps and impact the fuel basket walls when the canister is in the vertical cask configuration. Each shake test will impose a pre-defined three-dimensional time history on the cask system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2001

Molecular Simulations in Astrobiology

One of the main goals of astrobiology is to understand the origin of cellular life. In the absence of any record of the earliest ancestors of contemporary cells, protocells, the most direct way to test our understanding of their characteristics is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs of molecules that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing and storing energy, and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following, questions about these proteins: (1) How do small proteins (peptides) organize themselves into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides aggregate to form membrane-spannin(y structures (e.g., channels)? (3) By what mechanisms do such aggregates perform their functions? The simulations are performed using the molecular dynamics (MD) method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated directly in real space while long-range forces are evaluated in reciprocal space, usually using a particle-mesh algorithm which is of order O(NlnN). Currently, a time step of 2 femtoseconds is typically used, thereby making studies of problems occurring on multi-nanosecond time scales (10(exp 6) - 10(exp 8) time steps) accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude. Such an extension requires both algorithmic improvements and codes scalable to a large number of parallel processors. Work in this direction is in progress. Two specific series of simulations that demonstrate how peptides self-organize and function in membranes are discussed. In one series of simulations, it was shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and, simultaneously, fold into two different helical structures, which remain in equilibrium. Once in the membrane, the peptides can readily change their orientation, especially in response to local electric fields. This structural and orientational flexibility of peptides with changing conditions may have provided a mechanism of transmitting signals between the environment and the interior of the protocell. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations demonstrate that protons move through the gate by a "shuttle" mechanism, wherein one histidine is protonated on the extracellular side and, subsequently, the proton bound on the opposite side is released.

Pohorille, Andrew↗
NASA NTRS1984

Description of quantum noise by a Langevin equation

General features of the quantum noise problem expressed as the equations of motion for a particle coupled to a set of oscillators are investigated analytically. Account is taken of the properties of the companion oscillators by formulating quantum statistical correlation Langevin equations (QSLE). The frequency of the oscillators is then retained as a natural cut-off for the quantum noise. The QSLE is further extended to encompass the particle trajectory and is bounded by initial and final states of the oscillator. The states are expressed as the probability of existence at the moment of particle collision that takes the oscillator into a final state. Two noise sources then exist: a statistical uncertainty of the initial state and the quantum dynamical uncertainty associated with a transition from the initial to final state. Feynman's path-integral formulation is used to characterize the functional of the particle trajectory, which slows the particle. It is shown that the energy loss may be attributed to friction, which satisfies energy conservation laws.

Metiu, H.↗
NASA NTRS1990

Current collection in a magnetoplasma

The authors present a survey of a very incomplete subject, current collection in a magnetoplasma. The best-developed and simplest theories for current collection are steady-state collisionless theories, and these must be understood before departures from them can be analyzed usefully. Thus, the authors begin with a review of them. The authors include some recent numerical results which indicate that steady-state collisionless Laplace-limit currents remain substantially below the Parker-Murphy (1967) canonical upper bound out to very large electrode potentials, and approach it as a limit only very slowly if at all. Attempts to correct this theory for space-charge effects lead to potential disturbances which extend to infinite distance along the electrode's magnetic shadow, unless collisional effects are also taken into account. However, even a small amount of relative plasma drift motion, such as that involved in a typical rocket experiment, can change this conclusion fundamentally. It is widely believed that time-averaged current collection may be increased by effects of plasma turbulence, and the authors review the available evidence for and against this contention. Steady-state collisionless particle dynamics predicts the existence of a toroidal region of trapped orbits which surrounds the electrode. Light emissions from this region have been photographed, indicating that collisional ionization may also occur there, and this, and/or scattering by collisions or possibly turbulent fluctuations in this region, may also increase current collection by the electrode. The authors also discuss effects on particle motions near the electrode, associated with breakdown of magnetic insulation in the region of large electric fields near it.

Laframboise, Jim G.↗
NASA NTRS2012

Integrated Flight/Structural Mode Control for Very Flexible Aircraft Using L1 Adaptive Output Feedback Controller

This paper explores application of adaptive control architecture to a light, high-aspect ratio, flexible aircraft configuration that exhibits strong rigid body/flexible mode coupling. Specifically, an L(sub 1) adaptive output feedback controller is developed for a semi-span wind tunnel model capable of motion. The wind tunnel mount allows the semi-span model to translate vertically and pitch at the wing root, resulting in better simulation of an aircraft s rigid body motion. The control objective is to design a pitch control with altitude hold while suppressing body freedom flutter. The controller is an output feedback nominal controller (LQG) augmented by an L(sub 1) adaptive loop. A modification to the L(sub 1) output feedback is proposed to make it more suitable for flexible structures. The new control law relaxes the required bounds on the unmatched uncertainty and allows dependence on the state as well as time, i.e. a more general unmatched nonlinearity. The paper presents controller development and simulated performance responses. Simulation is conducted by using full state flexible wing models derived from test data at 10 different dynamic pressure conditions. An L(sub 1) adaptive output feedback controller is designed for a single test point and is then applied to all the test cases. The simulation results show that the L(sub 1) augmented controller can stabilize and meet the performance requirements for all 10 test conditions ranging from 30 psf to 130 psf dynamic pressure.

Che, Jiaxing↗
DOE OSTI2024

Materials for Ultra‐Coherent, Mobile, Electron‐Spin Qubits

This research project has had the goal of gaining a better understanding of the physics of electrons bound to the surface of superfluid helium from both experimental and theoretical perspectives. It has particularly been aimed at two areas which had not been well studied: the relaxation and decoherence of the spin of the electrons on the helium surface and how the properties of underlying metallic layers affect the behavior of the electrons when the helium covering the metal is thin. This work is motivated in part by interest in using the spin of these electrons as a quantum bit, or qubit. Low levels of decoherence are advantageous for qubits, and moving the electrons, as one might do in a quantum processor, will be easiest if thin helium films can be employed. It had been suggested that spin decoherence should be very weak for electrons bound to superfluid He, but before this work there have been no quantitative studies of spin relaxation and decoherence. It is especially important to know how moving the electrons across the helium surface would affect their spin coherence. Calculations performed as part of this project show that the Rashba effective magnetic field, the mechanism which limits the spin coherence of mobile electrons in silicon-based devices (an actively pursued qubit technology), is exceptionally weak for electrons bound to helium. This project has identified other decoherence mechanisms which are stronger, but still weak compared to analogous silicon-based structures. Calculated spin coherence times for mobile electrons approach one day, as compared to microseconds in silicon. With coherence times of this magnitude, the spin qubit errors on helium will be completely dominated by errors in the quantum gates. In related work, the possibility of using an artificial spin-orbit interaction (a gradient magnetic field) for quantum operations on the electrons spins was considered. The calculations show that a moderate gradient field, small enough to be generated by a narrow superconducting wire, will enable high-fidelity quantum operations on electrons held in lithographically-defined quantum dots by driving them with a microwave electric field. The spin and motional coherence of the electrons is sufficient to allow high-fidelity 2-qubit quantum operations between electrons in neighboring quantum dots. As an outgrowth of experiments aiming to measure electron spin coherence it was discovered that very high densities of electrons can be stably supported on thin helium films coating ultra-smooth amorphous metallic layers. The measured densities are high enough that the electron system has almost certainly transitioned from an ordered array of electrons, known as a Wigner crystal (ordered by the electrons’ mutual repulsion), to a quantum fluid known as a Fermi liquid. This transition has been a subject of intense interest for over 40 years, since the electron Wigner crystal was first observed with electrons bound to superfluid helium, but it has never been unambiguously observed. Experiments are still underway in these new structures to definitively determine whether true quantum melting of the Wigner crystal has been demonstrated. This work has also catalyzed the development of a new approach for measuring the transport of electrons across very thin helium films, as will be needed for some of the quantum computing applications. The high electron density experiments as well as experiments with electrons bound in quantum dots have led to new techniques which may enable spin coherence measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Particle removal from a flat surface using a translating bounded vortex flow

A bounded vortex flow is a hydrodynamic approach for removal of particles from a surface without scattering the particles onto nearby surfaces. The bounded vortex flow field is generated by a nozzle that combines azimuthally tilted jets arranged in a circular pattern and a central suction port. When the nozzle face is directed toward an ‘impingement surface’, the flow develops a wall-normal intake vortex below the suction outlet, which causes high shear stress on the impingement surface. When particles are present on the impingement surface, the high shear stress causes particles to roll along the surface and to be lifted off the surface and transported up the core of the wall-normal vortex into the suction outlet. In typical applications, the nozzle would be translated along the impingement surface to clean particles from the surface. The current paper reports on an experimental study of the effect of nozzle translation on the effectiveness of the bounded vortex flow field for particle mitigation. The effectiveness of particle mitigation was examined as a function of flow rate through the nozzle, particle size, and nozzle translation velocity relative to the impingement surface. As a result, numerical computations are used to relate the flow rate to the maximum shear stress on the impingement surface, which is then used to theoretically predict onset of particle motion.

42 ENGINEERING↗
NASA NTRS1989

The role of shock induced trailing-edge separation in limit cycle oscillations

The potential role of shock induced trailing edge separation (SITES) in limit cycle oscillations (LCO) was established. It was shown that the flip-flop characteristics of transition to and from SITES as well as its hysteresis could couple with wing modes with torsional motion and low damping. This connection led to the formulation of a very simple nonlinear math model using the linear equations of motion with a nonlinear step forcing function with hysteresis. A finite difference solution with time was developed and calculations were made for the F-111 TACT were used to determine the step forcing function due to SITES transition. Since no data were available for the hysteresis, a parameter study was conducted allowing the hysteresis effect to vary. Very small hysteresis effects, which were within expected bounds, were required to obtain reasonable response levels that essentially agreed with flight test results. Also in agreement with wind tunnel tests, LCO calculations for the 1/6 scale F-111 model showed that the model should have not experienced LCO.

Cunningham, Atlee M., Jr.↗
NASA NTRS1981

The tides of Io

A theory is developed for the origin and evaluation of the orbital resonances between the Galilean satellites Io, Europa and Ganymede as a result of the effects of dissipative tides in Jupiter and its satellites. Following a preliminary consideration of the consequences of tidal interaction for satellite orbits and a comprehensive Hamiltonian theory of the resonance interactions which allows terms up to third order in eccentricity to be included, a dynamic model of the origin and evolution of the resonance locks is presented in which the relative expansion of the orbits by tidal torques from Jupiter together with tidal dissipation in Io lead to the rapid driving out of Io until it is captured into a 2:1 resonance with Europa and the resonance with Ganymede is achieved. Consideration of the effects of other commensurabilities on the orbital evolution of the system reveals that second-order Laplace-like resonances would act to excite free eccentricites, while the resonances associated with the two-body 3:1 commensurability could not have been encountered. Analysis of the hypothesis that the Laplace relation is primordial shows that the bounds on the tidal dissipation of Jupiter still can not be relaxed. Recent determinations of the tidal dissipation in Jupiter are discussed, and it is noted that none is sufficiently small to be consistent with the high heat flux estimates for Io. Finally, the possibility of the observational determination of the tidal dissipation in Jupiter by the measurement of the secular acceleration of Io's main motion is considered.

Yoder, C. F.↗
NASA NTRS1997

Cluster Observations for Combined X-Ray and Sunyaev-Zel'dovich Estimates of Peculiar Velocities and Distances

Measurements of the peculiar velocities of galaxy clusters with respect to the Hubble flow allow the determination of the gravitational field from all matter in the universe, not just the visible component. The Sunyaev-Zel'dovich (SZ) effect (the inverse-Compton scattering of cosmic microwave background photons by the hot gas in clusters of galaxies) allows these velocities to be measured without the use of empirical distance indicators. Additionally, because the magnitude of the SZ effect is independent of redshift, the technique can be used to measure velocities out to the epoch of cluster formation. The SZ technique requires a determination of the temperature of the hot cluster gas from X-ray observations, and measurements of the SZ effect at millimeter wavelengths to separate the contribution from the thermal motions within the gas from that of the cluster peculiax velocity. We have constructed a bolometric receiver, the Sunyaev-Zel'dovich Infrared Experiment, specifically to make measurements of the SZ effect at millimeter wavelengths in order to apply the SZ technique to peculiar velocity measurements. This receiver has already been used to set limits to the peculiar velocities of two galaxy clusters at z approx. 0.2. As a test of the SZ technique, the double cluster pair Abell 222 and 223 was selected for observation. Measurements of the redshifts of the two components suggest that, if the clusters are gravitationally bound, they should exhibit a relative velocity of 10OO km/ s, well above the expected precision of 200 km/ s (set by astrophysical confusion) that is expected from the SZ method. The temperature can be measured from ASCA data which we obtained for this cluster pair. However, in order to ensure that the temperature estimate from the ASCA data was not dominated by cooling flows within the cluster, we requested ROSAT HRI observations of this cluster pair. Analysis of the X-ray properties of the cluster pair is continuing by combining the ROSAT observations funded under this proposal, archival PSPC data and our own PI ASCA data. The imaging data shows that neither cluster has a strong cooling flow, although A223 is the more compact of the two components. A223 also has a sub-cluster projected 1 Mpc to the North. The observed properties of this cluster pair are strikingly similar to those of the well-studied pair of A399 and A401 which are widely believed to be interacting and are in the initial stages of merging. This strengthens our selection of this cluster pair as a test for cluster peculiar motions. Combining these X-ray observations with SUZIE measurements of the SZ effect will provide important constraints on cluster merger models. This part of the program has been heavily delayed by bad weather at Mauna Kea, however SZ observations were obtained in November 1997 as part of a separately funded effort. These data are currently being analyzed.

Lange, A. E.↗
DOE OSTI2025

Hybrid epoxy–acrylate resins for wavelength-selective multimaterial 3D printing

Structures in nature have evolved to combine hard and soft materials in precise 3D arrangements, which imbues bulk properties and functionality that remain elusive to mimic synthetically. However, the potential for biomimetic analogs to seamlessly interface hard materials with soft surfaces for applications ranging from robotics and sealants to medical devices (e.g., prosthetics and wearable health monitors) has driven the demand for innovative chemistries and manufacturing approaches. Herein, we unveil a liquid resin for rapid, high resolution digital light processing (DLP) 3D printing of multimaterial objects with an unprecedented combination of strength, elasticity, and resistance to aging. Two enabling discoveries are the use of a covalently bound (hybrid) epoxy-acrylate monomer that precludes plasticization of soft domains and a wavelength-selective photosensitizer that accelerates cationic curing for hard domains. Using dual projection for multicolor DLP 3D printing (UV and violet light), several bioinspired metamaterial structures are fabricated, including one with hard springs embedded in a soft cylinder to adjust compressive behavior and a detailed knee joint featuring “bones” and “ligaments” for smooth motion. Lastly, the application of this system to facilitate selective stretching for electronic devices is demonstrated with a proof-of-concept device.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Distributed deformation and block rotation in 3D

The authors address how block rotation and complex distributed deformation in the Earth's shallow crust may be explained within a stationary regional stress field. Distributed deformation is characterized by domains of sub-parallel fault-bounded blocks. In response to the contemporaneous activity of neighboring domains some domains rotate, as suggested by both structural and paleomagnetic evidence. Rotations within domains are achieved through the contemporaneous slip and rotation of the faults and of the blocks they bound. Thus, in regions of distributed deformation, faults must remain active in spite of their poor orientation in the stress field. The authors developed a model that tracks the orientation of blocks and their bounding faults during rotation in a 3D stress field. In the model, the effective stress magnitudes of the principal stresses (sigma sub 1, sigma sub 2, and sigma sub 3) are controlled by the orientation of fault sets in each domain. Therefore, adjacent fault sets with differing orientations may be active and may display differing faulting styles, and a given set of faults may change its style of motion as it rotates within a stationary stress regime. The style of faulting predicted by the model depends on a dimensionless parameter phi = (sigma sub 2 - sigma sub 3)/(sigma sub 1 - sigma sub 3). Thus, the authors present a model for complex distributed deformation and complex offset history requiring neither geographical nor temporal changes in the stress regime. They apply the model to the Western Transverse Range domain of southern California. There, it is mechanically feasible for blocks and faults to have experienced up to 75 degrees of clockwise rotation in a phi = 0.1 strike-slip stress regime. The results of the model suggest that this domain may first have accommodated deformation along preexisting NNE-SSW faults, reactivated as normal faults. After rotation, these same faults became strike-slip in nature.

Scotti, Oona↗
NASA NTRS1984

More than you may want to know about maximum likelihood estimation

A discussion is undertaken concerning the maximum likelihood estimator and the aircraft equations of motion it employs, with attention to the application of the concepts of minimization and estimation to a simple computed aircraft example. Graphic representations are given for the cost functions to help illustrate the minimization process. The basic concepts are then generalized, and estimations obtained from flight data are evaluated. The example considered shows the advantage of low measurement noise, multiple estimates at a given condition, the Cramer-Rao bounds, and the quality of the match between measured and computed data.

Iliff, K. W.↗
NASA NTRS2000

Molecular Simulations in Astrobiology

One of the main goals of astrobiology is to understand the origin of cellular life. The most direct approach to this problem is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing energy and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following questions about these proteins: (1) How do small proteins self-organize into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides form membrane-spanning structures (e.g. channels)? (3) By what mechanisms do such structures perform their functions? The simulations are performed using the molecular dynamics method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated in real space while long-range forces are evaluated in reciprocal space, using a particle-mesh algorithm which is of order O(NInN). With a time step of 2 femtoseconds, problems occurring on multi-nanosecond time scales (10(exp 6)-10(exp 8) time steps) are accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude, which requires algorithmic improvements and codes scalable to a large number of processors. Work in this direction is in progress. Two series of simulations are discussed. In one series, it is shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and fold into helical structures (see Figure). Once in the membrane, the peptides exhibit orientational flexibility with changing conditions, which may have provided a mechanism of transmitting signals between the protocell and its environment. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations identify the mechanisms by which protons move through the gate.

Pohorille, Andrew↗
DOE OSTI2020

A High Angular Resolution Survey of Massive Stars in Cygnus OB2: JHK Adaptive Optics Results from the Gemini Near-Infrared Imager

We present results of a high angular resolution survey of massive OB stars in the Cygnus OB2 association that we conducted with the Near-Infrared Imager camera and ALTAIR adaptive optics system of the Gemini North telescope. We observed 74 O- and early-B-type stars in Cyg OB2 in the JHK infrared bands in order to detect binary and multiple companions. The observations are sensitive to equal-brightness pairs at separations as small as [[Formula]], and progressively fainter companions are detectable out to △K=9 mag at a separation of 2″. This faint contrast limit due to read noise continues out to 10″ near the edge of the detector. We assigned a simple probability of chance alignment to each companion based upon its separation and magnitude difference from the central target star and upon areal star counts for the general star field of Cyg OB2. Companion stars with a field membership probability of less than 1% are assumed to be physical companions. This assessment indicates that 47% of the targets have at least one resolved companion that is probably gravitationally bound. Including known spectroscopic binaries, our sample includes 27 binary, 12 triple, and 9 systems with 4 or more components. These results confirm studies of high-mass stars in other environments that find that massive stars are born with a high-multiplicity fraction. The results are important for the placement of the stars in the Hertzsprung–Russell diagram, the interpretation of their spectroscopic analyses, and for future mass determinations through measurement of orbital motion.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Visualization and modeling of factors influencing visibility in computer-aided crewstation design

We have developed two modules for use in computer-aided design (CAD) of crewstation environments that enhance the designer's appreciation of factors influencing the pilot's vision and visual processing capacity. The Binocular Optics Module (BOM) is an interactive tool for visualizing geometric aspects of (1) how retinal imagery of the environment changes on the pilot's retinas under conditions of eye and object motion, and (2) how visual capabilities that can be modeled as regions or contours on the retinas, affect spatial perception of the environment. The Visual Performance Module (VPM) contains a signal processing model of human visual discrimination that quantitatively predicts visual discrimination performance. The outputs of the VPM are retinal contours that represent performance probabilities. These contours may be used as inputs to the BOM for visualizing those volumes of space within the crewstation that bound different levels of the pilot's of visual discrimination capability. Used together, the BOM and VPM provide the designer with the opportunity to interactively explore relationships between environmental retinal imagery and visual function, and the ability to factor the pilot's visual capabilities into the earliest phases of crewstation CAD.

Arditi, Aries↗