SEARCH · Engineering Papers

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 937 records · Page 52

All sources NASA NTRS DOE OSTI

NASA NTRS1973

Mars - Crustal structure inferred from Bouguer gravity anomalies.

Bouguer gravity has been computed for the equatorial region of Mars by differencing free air gravity and the gravity predicted from topographic variations. The free air gravity was generated from an eighth-order set of spherical harmonic coefficients. The gravity from topographic variations was generated by integrating a two-dimensional Green's function over each contour level. The Bouguer gravity indicates crustal inhomogeneities on Mars that are postulated to be variations in crustal thickness. The Tharsis ridge is a region of thick continental type crust. The gravity data, structural patterns, topography, and surface geology of this region lead to the interpretation of the Tharsis topographic high as a broad crustal upwarp possibly associated with local formation of lower-density crustal material and subsequent rise of a thicker crust. The Amazonis region is one of several basins of relatively thin crust, analogous to terrestrial ocean basins. The Libya and Hellas basins, which are probable impact features, are also underlain by thin crust and are possible regions of mantle upwelling.

Phillips, R. J.↗

NASA NTRS1979

Feasibility study for a numerical aerodynamic simulation facility. Volume 1

A Numerical Aerodynamic Simulation Facility (NASF) was designed for the simulation of fluid flow around three-dimensional bodies, both in wind tunnel environments and in free space. The application of numerical simulation to this field of endeavor promised to yield economies in aerodynamic and aircraft body designs. A model for a NASF/FMP (Flow Model Processor) ensemble using a possible approach to meeting NASF goals is presented. The computer hardware and software are presented, along with the entire design and performance analysis and evaluation.

Lincoln, N. R.↗

NASA NTRS1980

Forebody and base region real-gas flow in severe planetary entry by a factored implicit numerical method. I - Computational fluid dynamics

A new code for the simulation of full (forebody and base region) flowfields about bluff bodies in the hypersonic regime of severe planetary entry is described. The present 'maximally conservative, maximally differenced' formulation of the unsteady compressible Navier-Stokes equations for 2-D axisymmetric 3-D flow is contrasted for stability with previous formulations of Viviand, Kutler, et al, and Thomas and Lombard. Discrete metric relations peculiar to the axisymmetric finite volume formulation are presented along with a general discussion of their relations to and consequences of failure to close computational cells. A computational mesh of curvilinear coordinate topology singular in the flow regime is presented that permits aligned capturing of the major physical features of the complex flowfield.

Lombard, C. K.↗

NASA NTRS1981

Forebody and base region real gas flow in severe planetary entry by a factored implicit numerical method. II - Equilibrium reactive gas

The factored-implicit, gas-dynamic algorithm has been adapted to the numerical simulation of equilibrium reactive flows. Changes required in the perfect gas version of the algorithm are developed, and the method of coupling gas-dynamic and chemistry variables is discussed. A flow-field solution that approximates a Jovian entry case was obtained by this method and compared with the same solution obtained by HYVIS, a computer program much used for the study of planetary entry. Comparison of surface pressure distribution and stagnation line shock-layer profiles indicates that the two solutions agree well.

Davy, W. C.↗

NASA NTRS1998

S'COOL Takes Students to New Heights

Students Cloud Observations On-Line (S'COOL) is a hands-on educational project which supports NASA's Clouds and the Earth s Radiant Energy System (CERES) satellite instrument; part of the Earth Science Enterprise studying our planet. S'COOL meets science, math, technology and geography Standards of Learning (SOLs) as students observe clouds and related weather conditions, compute data and locate vital information while obtaining ground truth observations for the CERES instrument. These observations can then be used to help validate the CERES measurements; particularly detection of clear sky from space. Participants to date have been in 20 states and 5 countries and have reported great interest and learning among their students. Many have used this project as a stepping stone to further learning in other areas of Earth Science; and to do more with the Internet in the classroom. Satellite images and clues to their interpretation are used on the website ( http://asd-www.larc.nasa.gov/SCOOL/) . Background information is also given on Earth's Radiation Budget and it s importance in understanding our climate. Students can retrieve both their observations and the corresponding satellite data and participate in the validation efforts. A number of suggestions for studies to be done with the data, and related lesson plans, are available. Teachers can tailor this project to the appropriate level and subject matter needed for their students. The recommended grade level is 4th through 12th grade. The project is now open to new participants. We particularly seek schools in more remote areas, to obtain wider geographic coverage for ground truth data; so the project has been designed to use, but not require, computer technology. AGU participants attending the S'COOL presentation will be given a handout describing the project. Material for introducing the project in the classroom will be demonstrated in a participatory style.

Green, Carolyn J.↗

DOE OSTI2020

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Fully self-consistent finite-temperature $GW$ in Gaussian Bloch orbitals for solids

In this work, we present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equations are solved on the imaginary axis, without resorting to analytical continuation during the self-consistency. No quasiparticle approximation is employed and all matrix elements of the self-energy are explicitly evaluated. The method is tested by evaluating the band gaps of selected semiconductors and insulators. We show agreement with other, differently formulated, finite-temperature sc ⁢$GW$ implementations when finite-size corrections and basis-set errors are taken into account. By migrating computationally intensive calculations to graphics processing units, we obtain scalable results on large supercomputers with nearly optimal performance. Our work demonstrates the applicability of Gaussian orbital based sc⁢ $GW$ for ab initio correlated material simulations and provides a sound starting point for embedding methods built on top of $GW$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Helical Organic and Inorganic Polymers

Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set ab initio electron-correlated methods on an equal footing with molecules. This article introduces an ab initio second-order many-body Green’s-function [MBGF(2)] method with nondiagonal, frequency-dependent Dyson self-energy for infinite helical polymers using screw-axis-symmetry-adapted Gaussian-spherical-harmonics basis functions. Together with the Gaussian-basis-set density-functional theory for energies, analytical atomic forces, translational-period force, and helical-angle force, it can compute correlated energy, quasiparticle energy bands, structures, and vibrational frequencies of an infinite helical polymer, which smoothly converge at the corresponding oligomer results. These methods can handle incommensurable structures, which have an infinite translational period and are hard to characterize by any other method, just as efficiently as commensurable structures. We apply them to polyethylene (2/1 helix), polyacetylene (Peierls’ system), and polytetrafluoroethylene (13/6 helix) to establish the quantitative accuracy of MBGF(2)/cc-pVDZ in simulating their (angle-resolved) ultraviolet photoelectron spectra, and of B3LYP/cc-pVDZ or 6-31G** in reproducing their structures, infrared and Raman band positions, phonon dispersions, and (coherent and incoherent) inelastic neutron scattering spectra. We then predict the same properties for infinitely catenated chains of nitrogen or oxygen and discuss their possible metastable existence under ambient conditions. They include planar zigzag polyazene (N2)x (Peierls’ system), 11/3-helical isotactic polyazane (NH)x, 9/4-helical isotactic polyfluoroazane (NF)x, and 7/2-helical polyoxane (O)x as potential high-energy-density materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Geometries of edge and mixed dislocations in bcc Fe from first principles calculations

We use density functional theory (DFT) to compute the core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in body-centered cubic (bcc) Fe. The calculations are performed using flexible boundary conditions (FBC), which effectively allow the dislocations to relax as isolated defects by coupling the DFT core to an infinite harmonic lattice through the lattice Green function (LGF). We use the LGFs of the dislocated geometries in contrast to most previous FBC-based dislocation calculations that use the LGF of the bulk crystal. The dislocation LGFs account for changes in the topology of the crystal in the core as well as local strain throughout the crystal lattice. A simple bulk-like approximation for the force constants in a dislocated geometry leads to dislocation LGFs that optimize the core structures of the $a_0[100](010)$ edge, $a_0[100](011)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations. This approximation fails for the $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ dislocation however, so in this case we derive the LGF from more accurate force constants computed using a Gaussian approximation potential. The standard deviations of the dislocation Nye tensor distributions quantify the widths of the dislocation cores. The relaxed cores are compact, and the local magnetic moments on the Fe atoms closely follow the volumetric strain distributions in the cores. We also compute the core structures of these dislocations using eight different classical interatomic potentials, and quantify symmetry differences between the cores using the Fourier coefficients of their Nye tensor distributions. Most of the core structures computed using the classical potentials agree well with the DFT results. Furthermore the DFT core geometries provide benchmarking for classical potential studies of work-hardening, as well as substitutional and interstitial sites for computing solute-dislocation interactions that serve as inputs for mesoscale models of solute strengthening and solute diffusion near dislocations.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Characterization and molecular simulation of lignin in Cyrene pretreatment of switchgrass

Biomass-derived solvents have been proposed as a novel pathway in biorefining for the realization of biofuels and bioproducts derived from lignocellulosic biomass. Cyrene derived from cellulose has recently been shown to have a high potential as a green organic solvent for pretreating poplar biomass. However, due to its high dynamic viscosity nature, high Cyrene concentration could cause negative effects on the sugar release of the pretreated biomass as well as driving up the operational cost of the lignin recovery. In this study, we combine experimental and computational approaches to examine the impact of Cyrene pretreatment with reduced Cyrene concentration under mild conditions on switchgrass lignin. Our experimental studies indicated correlation between pretreatment condition and recovery and structure modification of lignin. Switchgrass lignin extracted by Cyrene pretreatment possessed high preservation of β-O-4 ether inter-unit linkage, which could provide versatility in the integration of downstream lignin valorization into the modern biorefinery industries. Molecular modeling examining the solvation of switchgrass lignin polymer and the disaggregation of low-molecular weight lignin aggregates under pretreatment conditions indicated that a preferential interaction exists between Cyrene and lignin, which likely drives lignin release, and that the disruption of inter-lignin contacts can be modulated as a non-monotonic function of Cyrene : water ratio. Further, while Cyrene–lignin interactions permit the solubilization of lignin, simulations with proxy reactive-species reveal that changes to the diffusion of these reactive proxies and their localization near linkage sites under Cyrene conditions may inhibit chemical processes. In conclusion, the results indicated that loss of pretreatment efficacy caused by low Cyrene concentration could be compensated by prolonged pretreatment time and high catalyst dosage.

09 BIOMASS FUELS↗

DOE OSTI2019

Efficient prediction of time- and angle-resolved photoemission spectroscopy measurements on a nonequilibrium BCS superconductor

We study how time- and angle-resolved photoemission (tr-ARPES) reveals the dynamics of BCS-type, s -wave superconducting systems with time-varying order parameters. Approximate methods are discussed, based on previous approaches to either optical conductivity or quantum dot transport, to enable computationally efficient prediction of photoemission spectra. One use of such predictions is to enable extraction of the underlying order parameter dynamics from experimental data, which is topical given the rapidly growing use of tr-ARPES in studying unconventional superconductivity. The methods considered model the two-time lesser Green's functions with an approximated lesser self-energy that describes relaxation by coupling of the system to two types of baths. The approach primarily used here also takes into consideration the relaxation of the excited states into equilibrium by explicitly including the level-broadening of the retarded and advanced Green's functions. Here, we present equilibrium and nonequilibrium calculations of tr-ARPES spectrum from our model and discuss the signatures of different types of superconducting dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Integrated Multiscale Modeling of Molecular Computing Devices

Significant advances were made on all objectives of the research program. We have developed fast multiresolution methods for performing electronic structure calculations with emphasis on constructing efficient representations of functions and operators. We extended our approach to problems of scattering in solids, i.e. constructing fast algorithms for computing above the Fermi energy level. Part of the work was done in collaboration with Robert Harrison and George Fann at ORNL. Specific results (in part supported by this grant) are listed here and are described in greater detail. (1) We have implemented a fast algorithm to apply the Green's function for the free space (oscillatory) Helmholtz kernel. The algorithm maintains its speed and accuracy when the kernel is applied to functions with singularities. (2) We have developed a fast algorithm for applying periodic and quasi-periodic, oscillatory Green's functions and those with boundary conditions on simple domains. Importantly, the algorithm maintains its speed and accuracy when applied to functions with singularities. (3) We have developed a fast algorithm for obtaining and applying multiresolution representations of periodic and quasi-periodic Green's functions and Green's functions with boundary conditions on simple domains. (4) We have implemented modifications to improve the speed of adaptive multiresolution algorithms for applying operators which are represented via a Gaussian expansion. (5) We have constructed new nearly optimal quadratures for the sphere that are invariant under the icosahedral rotation group. (6) We obtained new results on approximation of functions by exponential sums and/or rational functions, one of the key methods that allows us to construct separated representations for Green's functions. (7) We developed a new fast and accurate reduction algorithm for obtaining optimal approximation of functions by exponential sums and/or their rational representations.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Modeling graphene sheet growth and dynamical matrix calculations using molecular dynamics

Molecular dynamics (MD) has been an incredibly useful tool to model physical processes that were synthesized experimentally but not fully understood. MD, through the use of semi-empirical inter-atomic potentials, has allowed understanding of different physical processes in materials science. Yet as well as providing useful insights into materials science, molecular dynamics has a wider range of usability. In this report, I will be detailing how MD can be used to study graphene formation from a carbon liquid which requires high temperatures and pressures. Beyond this, I will describe the usefulness of MD for understanding the physics for phonon transport quantum sensors. To do this, MD was employed to determine the dynamical matrix by treating atoms as coupled oscillators. An accurate understanding of the dynamical matrix of a system is required to calculate the non-equilibrium Green’s function used to describe the phonon transport within phonon wave-guides. I found that, across multiple pressures and temperatures, randomly placed carbon atoms will show evidence of pent-first formation with semi-empirical models. Density functional theory (DFT), on the other hand, was too computationally expensive to use for full scale MD simulations, but we have the possibility of training a machine learned interatomic potential to approximate DFT for carbon in the environments being studied for pent-first graphene sheet formation.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Oscillator strengths for the X/1 Sigma+/ - A/1 Pi/ system of CH+.

Oscillator strengths for the X/1 Sigma+/ - A/1 Pi/ system of CH+ computed to an estimated accuracy of 10 percent from ab initio wave functions are presented. These oscillator strength values are given for the two strongest interstellar lines of 4232 and 3957 A.

Yoshimine, M.↗

NASA NTRS1981

Buckling loads for stiffened panels subjected to combined longitudinal compression and shear loadings: Results obtained with PASCO, EAL, and STAGS computer

The shear buckling analyses used in PASCO are summarized. The PASCO analyses include the basic VIPASA analysis, which is essentially exact for longitudinal and transverse loads, and a smeared orthotropic solution which was added to alleviate a shortcoming in the VIPASA analysis. Buckling results are presented for six stiffened panels loaded by combinations of longitudinal compression and shear. The buckling results were obtained with the PASCO, EAL, and STAGS computer programs. The EAL and STAGS solutions were obtained with a fine finite element mesh and provide calculations for the entire range of combinations of longitudinal compression and shear loadings.

Stroud, W. J.↗

NASA NTRS1981

In situ data analysis on high altitude balloons using microprocessors

It is pointed out that systems currently in use permit an uplink data rate from scientific balloons to satellites of only 100 bit/min. On-board microprocessors, which are able to condense data, can address this problem. An experiment is described that demonstrates the capabilities of inflight data processing by an on-board computer for electric field experiments. It was possible to reduce the data rate by two orders of magnitude with no diminution of data quality.

Schroeder, K. R.↗

NASA NTRS1995

Clouds and the Earth's Radiant Energy System (CERES) algorithm theoretical basis document: Determination of surface and atmosphere fluxes and temporally and spatially averaged products (subsystems 5-12) - volume 4

The theoretical bases for the Release 1 algorithms that will be used to process satellite data for investigation of the Clouds and the Earth's Radiant Energy System (CERES) are described. The architecture for software implementation of the methodologies is outlined. Volume 4 details the advanced CERES techniques for computing surface and atmospheric radiative fluxes (using the coincident CERES cloud property and top-of-the-atmosphere (TOA) flux products) and for averaging the cloud properties and TOA, atmospheric, and surface radiative fluxes over various temporal and spatial scales. CERES attempts to match the observed TOA fluxes with radiative transfer calculations that use as input the CERES cloud products and NOAA National Meteorological Center analyses of temperature and humidity. Slight adjustments in the cloud products are made to obtain agreement of the calculated and observed TOA fluxes. The computed products include shortwave and longwave fluxes from the surface to the TOA. The CERES instantaneous products are averaged on a 1.25-deg latitude-longitude grid, then interpolated to produce global, synoptic maps to TOA fluxes and cloud properties by using 3-hourly, normalized radiances from geostationary meteorological satellites. Surface and atmospheric fluxes are computed by using these interpolated quantities. Clear-sky and total fluxes and cloud properties are then averaged over various scales.

Wielicki, Bruce A.↗

DOE OSTI2024

In the Mix : A Workshop Merging Computational Chemistry and Electrochemistry Alongside Data Science

As chemistry expands to more complex and interdisciplinary areas, a new generation of diverse researchers must engage with science and learn effective cross-disciplinary collaboration and communication. To these ends, we designed and implemented In the Mix, a graduate student-led, two-day workshop for undergraduate students promoting collaborative science in the context of energy storage innovations. Here, the interactive workshop was designed for future and emerging researchers to gain hands-on experience with data science, computational chemistry, and electrochemistry techniques that are critical for developing materials for battery technologies. Participants also visited commercial renewable energy facilities to help them connect discovery-based research with industry and broader societal considerations. The workshop content and structure ensured that participants experienced the interrelatedness of the fields and understood the importance of collaborative research to yield scientific advances with real-world applications. An external team evaluated the workshop and participants’ perceptions of their experiences. While our research context was energy storage, the workshop goals and outcomes are applicable to other contexts. Interdisciplinary, experiential workshops are a key avenue to broadening participation in science and research, and the ideas presented here can be readily modified for other scientific contexts and/or incorporated as broader impact activities.

25 ENERGY STORAGE↗