Final Report for "Genetic algorithm driven molecular structure determination and visualization for real-time decision support."
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97 MATHEMATICS AND COMPUTING↗
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Results for “Green computing”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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AUSM ride from nearly-incompressible flows to shock dynamics: High-Order Fully-Implicit All-Speed Fluid Solver
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Mathematics and Computing↗
DOECGF’19 Los Alamos National Laboratory Site Report
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Computer Science↗
Introduction to Neural-Inspired Computing & Impacts for Space.
Abstract not provided.
Vineyard, Craig Michael↗
On the Solvability of a Matrix Boundary-Value Problem
We found solvability conditions and a construction of the generalized Green operator for a linear matrix boundary-value problem; we present an operator that reduces a linear matrix equation to the conventional linear Noether boundary-value problem. To solve a linear matrix system, we use the operator that reduces a linear matrix equation to a linear algebraic equation with a rectangular matrix.
97 MATHEMATICS AND COMPUTING↗
Accelerated Discovery of Solar Thermochemical Hydrogen Production Materials via High-Throughput Computational and Experimental Methods
In this project, combinatorial synthesis and testing methods were combined with high-throughput materials theory calculations to greatly accelerate the discovery of thermodynamically suitable candidates for green hydrogen production via a two-stage solar thermochemical water splitting (STCH) process. Over the course of the project, more than 8000 quinary and higher oxide compositions were computationally screened for STCH viability, and detailed stability calculations were performed for more than 30 of the most promising identified compositional archetypes. As a result, three new STCH capable compositional families were discovered and experimentally verified. The first, Ce x Sr 2-x MnO 4 (CSM), represents the first known Ruddlesden-Popper compound to show STCH activity, and thus demonstrates that perovskite-related structures may hold promise for this application. The second family, Sr 1-x Ce x MnO 3 (SCM), is the simple perovskite sister-analog to CSM. Sr 0.7 Ce 0.3 MnO 3 (SCM30), a member of this compositional family, was found to produce the highest hydrogen yields of any compound tested in this project, exceeding the end of project milestone target of > 150 μmol H 2 /gram oxide at a reduction temperature of 1350 °C, although only at steam-to-hydrogen ratios greater than 1000:1. Finally, we proved that a third novel Sr-and Mn-containing family, Sr 1-x Ca x Ti 1-y Mn y O 3 (SCTM), which was identified by Materials Project tools, also splits water. The behavior of the SCTM system was found to be similar to the previously discovered Sr 1-x La x Al 1-y Mn y O 3 (SLMA) family, albeit with lower H 2 yields. Across the three thrusts of the project (computational, combinatorial, and bulk testing), five journal articles were published. As part of Program End Analysis and Data Dissemination, relevant data used for the publications was uploaded to the HydroGEN Data Hub for public access, and in certain cases, results were added to public materials databases.
08 HYDROGEN↗
Two-Dimensional Mixed Problem of Thermoelasticity for a Semistrip
We study the stress state of a semistrip with conditions of smooth contact imposed on one of its lateral surfaces and coupling conditions given on the other surface under the action of normal loading and temperature on the end face. The original problem is reduced to a one-dimensional vector boundary-value problem by the method of integral transformations. By using the tools of matrix differential calculus and Green matrix function, we reduce the obtained problem to a singular integral equation for the derivative of displacements on the end face of the semistrip and solve this equation by the method of orthogonal polynomials. We perform the numerical analysis of fields of displacements and stresses inside the semistrip and establish the zones of tensile stresses on the lateral face of the semistrip and the conditions of their formation.
42 ENGINEERING↗
Voyager Encounter Highlights
The following are presented: computer animation of trajectories for both Voyagers 1 and 2; view of Jupiter during one orbit of Ganymede; computer animation of Voyager 2's encounter with Jupiter and its satellites; time lapse of the planet's rotation and its satellites; stroboscopic sequence of selected frames; cloud motion; Jupiter's Great Red Spot (4/25 - 5/24, 1979) through a violet filter; and the Great Red Spot through a blue filter by Voyager 1. The dynamics of Jupiter's clouds are shown - the whole planet is shown first, then two closer looks are repeated several times. Also included are pans of stills of Jupiter's satellites and a computer simulation tour of Saturn system from POV just behind Voyager, made of 116 images of Saturn through a green filter and of 516 images taken by Voyager 1 (9/12 - 9/14, 1980). Frames are enhanced to show the motion of features in Saturn's rings. Pans of stills of Saturn's satellites are shown. There is computer animation of the planet's system, rings, and Sigma Sagittari. Images on January 14, 1986 are through an orange filter. Uranus's satellites are shown as is computer animation of an August 1989 encounter.
Source record↗
Environment scattering in GADRAS.
Radiation transport calculations were performed to compute the angular tallies for scattered gamma-rays as a function of distance, height, and environment. Green s Functions were then used to encapsulate the results a reusable transformation function. The calculations represent the transport of photons throughout scattering surfaces that surround sources and detectors, such as the ground and walls. Utilization of these calculations in GADRAS (Gamma Detector Response and Analysis Software) enables accurate computation of environmental scattering for a variety of environments and source configurations. This capability, which agrees well with numerous experimental benchmark measurements, is now deployed with GADRAS Version 18.2 as the basis for the computation of scattered radiation.
Thoreson, Gregory G.↗
Magnetic Susceptibility and Neutron Scattering of Graphene in Antiferromagnetic State: a Tight-Binding Approach
We address here a tight-binding model study of the frequency-dependent antiferromagnetic spin susceptibility for the graphene systems. The Hamiltonian consists of electron hopping up to the third-nearest-neighbors, substrate and impurity effects in presence of electron-electron interactions at A and B sub-lattices. To calculate susceptibility, we evaluate the two-particle electron Green’s function by using Zubarev’s Green’s function technique. The frequency-dependent antiferromagnetic susceptibility of the system is computed numerically by taking 1000 X 1000 grid points of the electron momentum. The susceptibility displays a sharp peak at the neutron momentum transfer energy at low energies and another higher-energy peak associated with the substrate-induced gap. The evolution of these two peaks are investigated by varying neutron wave vector, Coulomb correlation energy, substrate-induced gap, electron hopping integrals and A- and B-site electron-doping concentrations.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Quantum transport modelling of silicon nanobeams using heterogeneous computing scheme
We report the development of a powerful method for quantum transport calculations of nanowire/nanobeam structures with large cross sectional area. Our approach to quantum transport is based on Green's functions and tight-binding potentials. A linear algebraic formulation allows us to harness the massively parallel nature of Graphics Processing Units (GPUs) and our implementation is based on a heterogeneous parallel computing scheme with traditional processors and GPUs working together. Using our software tool, the electronic and quantum transport properties of silicon nanobeams with a realistic cross sectional area of ∼22.7 nm{sup 2} and a length of ∼81.5 nm—comprising 105 000 Si atoms and 24 000 passivating H atoms in the scattering region—are investigated. The method also allows us to perform significant averaging over impurity configurations—all possible configurations were considered in the case of single impurities. Finally, the effect of the position and number of vacancy defects on the transport properties was considered. It is found that the configurations with the vacancies lying closer to the local density of states (LDOS) maxima have lower transmission functions than the configurations with the vacancies located at LDOS minima or far away from LDOS maxima, suggesting both a qualitative method to tune or estimate optimal impurity configurations as well as a physical picture that accounts for device variability. Finally, we provide performance benchmarks for structures as large as ∼42.5 nm{sup 2} cross section and ∼81.5 nm length.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Stochastic Forecasting of Algae Blooms in Lakes
We consider the development of harmful algae blooms (HABs) in a lake with uncertain nutrients inflow. Two general frameworks, Fokker-Planck equation and the PDF methods, are developed to quantify the resultant concentration uncertainty of various algae groups, via deriving a deterministic equation of their joint probability density function (PDF). A computational example is examined to study the evolution of cyanobacteria (the blue-green algae) and the impacts of initial concentration and inflow-outflow ratio.
uncetainty quantification, algae, Fokker-Planck, L↗
Static Thermochemical Model of COREX Melter Gasifier
COREX is one of the commercial smelting reduction processes. It uses the finer size ore and semi-soft coal instead of metallurgical coke to produce hot metal from iron ore. The use of top gas with high calorific value as a by-product export gas makes the process economical and green. The predictive thermochemical model of the COREX process presented here enables rapid computation of process parameters such as (1) required amount of ore, coal, and flux; (2) amount of slag and gas generated; and (3) gas compositions (based on the raw material and desired hot metal quality). The model helps in predicting the variations in process parameters with respect to the (1) degree of metallization and (2) post-combustion ratio for given raw material conditions. In general reduction in coal, flux, and oxygen, the requirement is concomitant with an increase in the degree of metallization and post-combustion ratio. The model reported here has been benchmarked using industrial data obtained from the JSW Steel Plant, India.
01 COAL, LIGNITE, AND PEAT↗
Single-Molecule Electron Transport in Peptoids
Peptoids are structural analogs of peptides in which side chains are appended to the backbone nitrogen rather than the α-carbon. The sequence-defined modularity of peptoids enables precise control over structure−function relationships, enabling applications in energy storage and biomedical materials. Despite recent progress, the role of sequence and conformation on electron transport in peptoid molecules is not fully understood. Here, we synthesize a library of peptoid oligomers and characterize their molecular electronic properties using the scanning tunneling microscope-break junction (STM-BJ) technique. Our results show well-defined electron transport behavior for peptoid sequences containing aromatic side groups lacking hydrogen bonds (H-bonds) and without chemical substitutions at the N−C α position. This behavior fundamentally differs from electron transport in peptides, where H-bond interactions give rise to higher conductance states. All-atom molecular dynamics (MD) simulations are used to understand the conformational heterogeneity of peptoids, and molecular conformations obtained from MD simulations are used in quantum mechanical calculations based on the nonequilibrium Green’s function−density functional theory (NEGF-DFT) formalism. In all cases, computational results are in reasonable qualitative agreement with experiments. Our work demonstrates that the conductance behavior of peptoids depends on monomer identity, including side-chain aromaticity and substitution at the N−C α position. Overall, this work provides new insights into the structure−function relationships governing electron transport in peptoid-based materials and establishes design rules for peptoid-based molecular junctions.
Charge transport↗
Surface half-metallicity of CrS thin films and perfect spin filtering and spin diode effects of CrS/ZnSe heterostructure
Recently, ferromagnetic zinc-blende Mn{sub 1−x}Cr{sub x}S thin films (above x = 0.5) were fabricated experimentally on ZnSe substrate, which confirmed the previous theoretical prediction of half-metallic ferromagnetism in zinc-blende CrS. Here, we theoretically reveal that both Cr- and S-terminated (001) surfaces of the CrS thin films retain the half-metallicity. The CrS/ZnSe(001) heterogeneous junction exhibits excellent spin filtering and spin diode effects, which are explained by the calculated band structure and transmission spectra. The perfect spin transport properties indicate the potential applications of half-metallic CrS in spintronic devices. All computational results are obtained by using the density functional theory combined with nonequilibrium Green's function.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Monitoring vegetation systems in the Great Plains with ERTS
The Great Plains Corridor rangeland project utilizes natural vegetation systems as phenological indicators of seasonal development and climatic effects upon regional growth conditions. A method has been developed for quantitative measurement of vegetation conditions over broad regions using ERTS-1 MSS data. Radiance values recorded in ERTS-1 spectral bands 5 and 7, corrected for sun angle, are used to compute a band ratio parameter which is shown to be correlated with aboveground green biomass on rangelands.
Rouse, J. W., Jr.↗
Analysis of the tapered slot antenna
A method for calculating the radiation pattern of end-fire tapered slot antennas with or without dielectric substrate is presented. The method involves a two-step procedure: (1) determine the field distribution of a traveling wave along the tapered slot, and (2) compute the radiation from this slot field by using the half-plane Green's function to account for termination effects. Acceptable estimates of the slot field usually can be obtained from a stepped approximation to the tapered geometry. The method has been verified by comparisons to measured patterns for various dielectric substrates and antenna dimensions. However, the effect of lateral truncation has not yet been successfully modeled. Experimental patterns showing this effect are presented.
Janaswamy, Ramakrishna↗
Towards Numerical Simulations of Trailing-Edge Aeroacoustics
The aeroacoustics of flow-hydrofoil interactions exhibits distinct characteristics depending on the physical length scales involved. In the small-foil (relative to acoustic wavelength) limit characteristic of the noise generated by large-scale vortex shedding at low flow Mach number, the noise calculation is facilitated by the use of the Lighthill analogy in conjunction with a free-space Green's function, in the sense of Curle's formulation. A methodology for computing the vortex-shedding noise using the Curle formulation, including both surface-induced dipole sources and volume quadrupole sources, has been developed.
Wang, Meng↗