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At least 1,027 records · Page 57

The 2019 materials by design roadmap

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. Increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. Perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this roadmap will guide researchers and funding agencies in identifying new prospects for materials design.

36 MATERIALS SCIENCE↗

Equally high efficiencies of organic solar cells processed from different solvents reveal key factors for morphology control

The power conversion efficiency of organic solar cells (OSCs) is exceeding 20%, an advance in which morphology optimization has played a significant role. It is generally accepted that the processing solvent (or solvent mixture) can help optimize morphology, impacting the OSC efficiency. Here we develop OSCs that show strong tolerance to a range of processing solvents, with all devices delivering high power conversion efficiencies around 19%. By investigating the solution states, the film formation dynamics and the characteristics of the processed films both experimentally and computationally, we identify the key factors that control morphology, that is, the interactions between the side chains of the acceptor materials and the solvent as well as the interactions between the donor and acceptor materials. Our work provides new understanding on the long-standing question of morphology control and effective guides to design OSC materials towards practical applications, where green solvents are required for large-scale processing.

14 SOLAR ENERGY↗

Integrating an Industrial Source and Commercial Algae Farm with Innovative CO 2 Transfer Membrane and Improved Strain Technologies

This report describes the overall findings of the research project “Integrating an Industrial Source and Commercial Algae Farm with Innovative CO 2 Transfer Membrane and Improved Strain Technologies”. The motivation and goal for this project were to increase the carbon utilization efficiency (CUE) and areal productivity for algal cultivations, thereby reducing CO 2 costs to cultivation operations and improving economics. This was achieved through a combination of enhanced delivery of inorganic carbon and improved strains of Nannochloropsis oceanica capable of higher rates of bicarbonate uptake and metabolism. The project succeeded in these goals. First, a bubble-free, membrane-based technology was developed for delivering CO 2 to cultivations, which increased the CUE from the 15-20% that is standard in the industry to more than 65%. In addition, N. oceanica was modified to express a bicarbonate transporter protein, BicA, which enabled the cells to grow more quickly. In addition, advances were made in the protein engineering of carbonic anhydrase (CA) for enhanced stability and catalytic performance, the computational fluid dynamics modeling of algal cultivation systems, and in the life-cycle assessment and technoeconomic analysis of algal production. Together, these outcomes contribute to advancing algal cultivation as an economically viable platform for production of fuels, materials, and other chemical products. The project results aid in addressing the dual challenges of reducing atmospheric CO 2 levels and achieving green energy solutions.

09 BIOMASS FUELS↗

Collisional excitation of interstellar formaldehyde

Previous calculations for rates of excitation of ortho-H2CO by collisions with He have been extended to higher rotational levels and kinetic temperatures to 80 K. Rates for para-H2CO have also been computed. Pressure-broadening widths for several spectral lines have been obtained from these calculations and are found to agree with recent data within the experimental uncertainty of 10%. Excitation of formaldehyde by collisions with H2 molecules is also discussed.

Green, S.↗

Theoretical determination of nozzle admittances using a finite element approach

A finite element method is used to predict the admittances of axisymmetric nozzles. It is assumed that the flow in the nozzle is isentropic and irrotational, and the disturbances are small so that linear analyses apply. An approximate, two dimensional compressible model is used to describe the steady flow in the nozzle. The propagation of acoustic disturbances is governed by the complete linear wave equation. The differential form of the acoustic equation is transformed to an integral equation using Galerkin's method, and Green's theorem is applied so that the acoustic boundary conditions can be introduced through the boundary residuals. A two-dimensional FEM using linear elements is used to solve the acoustic equation. A one dimensional FEM is also used to solve the reduced equation of Crocco, and the solution verifies the sufficiency of the boundary residual formulation. Comparison between computed admittances and experimental data is shown to be quite good.

Sigman, R. K.↗

Theoretical microwave spectral constants for C2N, C2N/+/, and C3H

Theoretical microwave spectral constants have been computed for C2N, C3H, and C2N(+). For C2N these are compared with values obtained from optical data. Calculated hyperfine constants are also presented for HNC, DNC, and HCNH(+). The possibility of observing these species in dense interstellar clouds is discussed.

Green, S.↗

Nonlinear Green's function method for unsteady transonic flows

Advantages to employing Green's function in describing unsteady three-dimensional transonic flows are explored. The development of the function for application to linear subsonic and supersonic unsteady aerodynamics is reviewed. It is shown that unique solutions are possible for external flows, with all functional expressions being defined in Prandtl-Glauert space. The development of methods of using the Green's function for transonic flows is traced, noting the necessity of including the effects of significant nonlinear terms. The steady-state problem is considered to demonstrate the shock-capturing ability of the method and the usefulness of the function in the incompressible, subsonic, transonic, and supersonic areas of potential unsteady three-dimensional flows around complex configurations. Computational time is asserted to be an order of magnitude less than with finite difference methods.

Tseng, K.↗

Comment on linewidths and shifts in the Stokes-Raman Q branch of D2 in He

Collision-induced widths and shifts for Raman Q-branch transitions of D2 in He were calculated from S matrices obtained with converged close coupling scattering calculations on an accurate theoretical interaction potential. Results agree well with experimental values. Discrepancies between experimental line shifts and theoretical values from an earlier study (Blackmore et al., 1988) are traced to a computational error in that work. The effects of vibrational inelasticity and of centrifugal distortion on energy levels and on potential matrix elements, all of which were ignored in the earlier study, are explicitly considered here and found to be small.

Green, Sheldon↗

Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A software library based on this algorithm has been implemented in C++11 and has been released.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tuning spin transport properties and molecular magnetoresistance through contact geometry

Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important quantity is the molecular magnetoresistance. In this work, we show that this parameter is very sensitive to the contact geometry. To demonstrate this, we perform ab initio calculations, combining the non-equilibrium Green's function method with density functional theory, on a dithienylethene molecule placed between spin-polarized nickel leads of varying geometries. We find that, in general, the magnetoresistance is significantly higher when the contact is made to sharp tips than to flat surfaces. Interestingly, this holds true for both resonant and tunneling conduction regimes, i.e., when the molecule is in its “closed” and “open” conformations, respectively. We find that changing the lead geometry can increase the magnetoresistance by up to a factor of ∼5. We also introduce a simple model that, despite requiring minimal computational time, can recapture our ab initio results for the behavior of magnetoresistance as a function of bias voltage. This model requires as its input only the density of states on the anchoring atoms, at zero bias voltage. We also find that the non-resonant conductance in the open conformation of the molecule is significantly impacted by the lead geometry. As a result, the ratio of the current in the closed and open conformations can also be tuned by varying the geometry of the leads, and increased by ∼400%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Hierarchical hybrid control of manipulators: Artificial intelligence in large scale integrated circuits

Both in practical engineering and in control of muscular systems, low level subsystems automatically provide crude approximations to the proper response. Through low level tuning of these approximations, the proper response variant can emerge from standardized high level commands. Such systems are expressly suited to emerging large scale integrated circuit technology. A computer, using symbolic descriptions of subsystem responses, can select and shape responses of low level digital or analog microcircuits. A mathematical theory that reveals significant informational units in this style of control and software for realizing such information structures are formulated.

Greene, P. H.↗

An expert computer program for classifying stars on the MK spectral classification system

This paper describes an expert computer program (MKCLASS) designed to classify stellar spectra on the MK Spectral Classification system in a way similar to humans—by direct comparison with the MK classification standards. Like an expert human classifier, the program first comes up with a rough spectral type, and then refines that spectral type by direct comparison with MK standards drawn from a standards library. A number of spectral peculiarities, including barium stars, Ap and Am stars, λ Bootis stars, carbon-rich giants, etc., can be detected and classified by the program. The program also evaluates the quality of the delivered spectral type. The program currently is capable of classifying spectra in the violet-green region in either the rectified or flux-calibrated format, although the accuracy of the flux calibration is not important. We report on tests of MKCLASS on spectra classified by human classifiers; those tests suggest that over the entire HR diagram, MKCLASS will classify in the temperature dimension with a precision of 0.6 spectral subclass, and in the luminosity dimension with a precision of about one half of a luminosity class. These results compare well with human classifiers.

79 ASTRONOMY AND ASTROPHYSICS↗

Magnus method for electronic structure calculations at extreme conditions

We present the application of Magnus based methods to the solution of first order coupled ordinary differential equations in High Energy Density (HED) physics applications. Our focus is on the application to quantum mechanical methods, specifically on the solution of the radial Dirac equation for real and complex energies. HED applications require accurate solutions across a wide range of spatial and energy domains, including regimes where the solutions exhibit pronounced oscillatory behavior. Such cases pose significant computational challenges. We demonstrate that Magnus-based integrators can efficiently and accurately address these challenges. We discuss the implementation of the Magnus method for the solution of the radial Dirac equation, including practical considerations such as the evaluation of matrix exponentials, numerical integration, error estimation, and adaptive step size control. We also discuss the application of these methods to complex energy Green’s function techniques and the efficient approximation of integrals of the solutions relevant to HED electronic structure calculations. Here, we demonstrate the accuracy and robustness of the resulting method in applications to the free-particle case, for which analytic solutions are available for comparison, as well as the challenging case of gold at HED conditions.

general physics↗

Development of an optical Zn 2+ probe based on a single fluorescent protein

Various fluorescent probes have been developed to reveal the biological functions of intracellular labile Zn 2+ . Here we present Green Zinc Probe (GZnP), a novel genetically encoded Zn 2+ sensor design based on a single fluorescent protein (single-FP). The GZnP sensor is generated by attaching two zinc fingers (ZF) of the transcription factor Zap1 (ZF1 and ZF2) to the two ends of a circularly permuted green fluorescent protein (cpGFP). Formation of ZF folds induces interaction between the two ZFs, which induces a change in the cpGFP conformation, leading to an increase in fluorescence. A small sensor library is created to include mutations in the ZFs, cpGFP and linkers between ZF and cpGFP to improve signal stability, sensor brightness and dynamic range based on rational protein engineering and computational design by Rosetta. Using a cell-based library screen, we identify sensor GZnP1 which demonstrates a stable maximum signal, decent brightness (QY = 0.42 at apo state), as well as specific and sensitive response to Zn 2+ in HeLa cells (F max /F min = 2.6, K d = 58 pM, pH 7.4). The subcellular localizing sensors mito-GZnP1 (in mitochondria matrix) and Lck-GZnP1 (on plasma membrane) display sensitivity to Zn 2+ (F max /F min = 2.2). In conclusion, this sensor design provides freedom to be used in combination with other optical indicators and optogenetic tools for simultaneous imaging and advancing our understanding of cellular Zn 2+ function.

59 BASIC BIOLOGICAL SCIENCES↗

CONSTRAINTS ON FREE-FREE EMISSION FROM ANOMALOUS MICROWAVE EMISSION SOURCES IN THE PERSEUS MOLECULAR CLOUD

We present observations performed with the Green Bank Telescope at 1.4 and 5 GHz of three strips coincident with the anomalous microwave emission features previously identified in the Perseus molecular cloud at 33 GHz with the Very Small Array. With these observations we determine the level of the low frequency ({approx}1-5 GHz) emission. We do not detect any significant extended emission in these regions and we compute conservative 3{sigma} upper limits on the fraction of free-free emission at 33 GHz of 27%, 12%, and 18% for the three strips, indicating that the level of the emission at 1.4 and 5 GHz cannot account for the emission observed at 33 GHz. Additionally, we find that the low frequency emission is not spatially correlated with the emission observed at 33 GHz. These results indicate that the emission observed in the Perseus molecular cloud at 33 GHz, is indeed in excess over the low frequency emission, hence confirming its anomalous nature.

79 ASTRONOMY AND ASTROPHYSICS↗

Glovebox Handling of High-Consequence Materials with Super Baxter and Gesture-Based Programming - 18598

The handling of high-consequence materials is a difficult task requiring safe object manipulation while avoiding the risk of contamination or spillage. Specific operations including opening containers, segregating the wastes, and repackaging are required to be safely executed inside contained spaces such as gloveboxes. However, the workers' ability and dexterity to manipulate objects through thick protective gloves are compromised in many aspects. The fixed position of the glovebox arm ports restricts the movements of the workers' arms, which also makes it hard to lift heavy objects. Further, the operational workspace inside the glovebox is restricted by the gloves' reachability. Safety of workers is the paramount concern in glovebox operations and the very reason for their existence. Sharp edges and tools increases the risk of glove punctures, which may expose the operator to chemicals and radiation and risks contamination in the vicinity outside the glovebox. The operators are also affected by ergonomic stressors due to prolonged and repetitive operations. To achieve a high degree of human safety, robotic solutions to handle high-consequence materials inside the glovebox are desirable, as they remove the operators from the hazards listed above. However, robots, in general, lack the degree of adaptability necessary for most high-consequence material handling tasks as these tasks are often unstructured or highly variable. Likewise, most human operators, while highly skilled in the tasks at hand (task expertise), lack the robot programming skills necessary to adapt the robot's motions to the variations (programming expertise). A way to bridge this divide is to make robot programming more intuitive to human operators. Since humans naturally teach one another through demonstration and learning, robotic 'programming by demonstration' paradigms have begun to appear to reduce the burden of robot reprogramming. Gesture-Based Programming attempts to achieve that by enabling a robot to observe the normal actions and affordances of a human performing a task to learn to map those onto the skills of the robot. In the end, this approach permits benefits from both the human and the robot: the human's adaptive decision making and the robot's resilience to high-consequence material. Robotic solutions assuringly provide protection for the operators, however their autonomy brings about other potential risks. Artificial Intelligence is not perfect; it is a black box, which can produce results, but the full extent of those results may not be known precisely. In self-driving cars, a hypothetical AI problem is the 'green man detector'. Since self-driving cars have presumably never seen a green man, how can we know it won't veer toward him the first time it sees a green man? Likewise, even though GbP provides an open method for safe task execution replicating a human, incorrect task inferences can lead to potential collisions or unintended operations. Thus, a hardware safety measure is proposed to provide reliable operation inside the glovebox, and true safe operations are achieved by mechanically limiting the operational range of each arm link. The operational range is computed and validated through exhaustive offline simulations, which can be streamlined by affordable computing power. Super Baxter is one such robot which incorporates these capabilities. It is a human-like, bimanual robot, being developed at the Collaborative Robotics Lab (CRL) in conjunction with the Dept. of Energy/Environmental Management, Rethink Robotics, Barrett Technology, and the NSF Center for Robots and Sensors for the Human Well-Being (RoSe-HUB). Super Baxter is envisioned to represent the next generation of collaborative robots that will be intrinsically human-safe, as well as exceptionally human-intuitive. In summary, Super Baxter will enable safe glovebox operations through low-shot Gesture based Programming incorporated with hardware safety measures. Two aspects of safety will be discussed in the paper. First, the safety of the operator achieved by allowing him to program Super Baxter remotely through Gesture based Programming. Second, the safety of the glovebox, achieved by incorporating hardware safety measures using joint limits. Further, the capability of Super Baxter on Gesture based Programming is demonstrated through typical object manipulation tasks in glovebox operations. (authors)

42 ENGINEERING↗

Experimental and Computational Studies of High Energy Density Plasma Streams Ablated from Fine Wires

This report summarizes progress during the final year of this project to study the physics of high energy density (HED) plasma streams of 10^17-10^20/cm3 density and high velocity (~100-500 km/s). Such streams are produced from 5-250 micrometer diameter wires heated and ionized by a 1 MA, 250 ns current pulse on the COBRA pulsed power facility at Cornell University. Plasma is ablated from the wires and is driven away to high velocity by unbalanced JxB force. A wire, or an array of wires, can persist as an essentially stationary, continuous source of this streaming plasma for >200 ns, even with driving magnetic fields of many Tesla and peak current densities in the plasma of many MA/cm2. At the heart of the ablation stream generation is the continuous transport of mass from the relatively cold, near-solid-density wire "core" into current-carrying plasma within 1 mm of the wire, followed by the magnetic acceleration of that plasma and its trapped flux to form a directed stream. In the first two years of this program, an advancing understanding of ablation physics led to the discovery of several novel wire ablation experimental regimes. In the final year, one of these new HED plasma regimes has been studied in quantitative detail. This regime studies highly reproducible magnetic reconnection in strongly radiating plasma with supersonic and superalfvenic flow, and shock structures in the outflow. The key discovery is that very heavy wires, e.g. 250 micrometer diameter Al or 150 micrometer Cu, behave in a qualitatively different way than the lighter wires typically used in wire-array Z-pinches. Such wires can be configured to produce a static magnetic X-point null geometry that stores magnetic and thermal energy; reconnection and outflow are triggered when the current begins to decrease and the electric field reverses. The reconnecting flow is driven by both magnetic and thermal pressure forces, and it has been found to be possible to vary the configuration so that one or the other dominates. The magnetic null extends into a current sheet that is heated and radiates strongly, with supersonic outflows. This is the first study of reconnection in this HED plasma regime. This compressible, radiative regime, and the triggering mechanism, may be relevant to solar and astrophysical processes. The PERSEUS extended MHD code has been developed for simulation of these phenomena, and will continue to be used and further developed to help interpret and understand experimental results, as well as to guide experimental design. The code is well-suited to simulations of shocks, and includes Hall and electron inertia physics that appear to be of importance in a number of ablation flow regimes, and definitely in the reconnection regime when gradient scales are comparable to the ion inertial scale. During the final year, our graduate student supported by this grant completed a new version of PERSEUS with the finite volume computational scheme replaced by a discontinuous Galerkin method that gives much less diffusive behavior and allows faster run time and higher spatial resolution. The code is now being used to study shock structures produced in the outflow region of the reconnection regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗