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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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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effects of Intra- and Interchain Interactions on Exciton Dynamics of PTB7 Revealed by Model Oligomers

Recent studies have shown that molecular aggregation structures in precursor solutions of organic photovoltaic (OPV) polymers have substantial influence on polymer film morphology, exciton and charge carrier transport dynamics, and hence, the resultant device performance. To distinguish photophysical impacts due to increasing π-conjugation from chain lengthening and π–π stacking from single/multi chain aggregation in solution and film, we used oligomers of a well-studied charge transfer polymer PTB7 with different lengths as models to reveal intrinsic photophysical properties of a conjugated segment in the absence of inter-segment aggregation. In comparison with previously studied photophysical properties in polymeric PTB7, we found that oligomer dynamics are dominated by a process of planarization of the conjugated backbone into a quinoidal structure that resembles the self-folded polymer and that, when its emission is isolated, this quinoidal excited state resembling the planar polymer chain exhibits substantial charge transfer character via solvent-dependent emission shifts. Furthermore, the oligomers distinctly lack the long-lived charge separated species characteristic of PTB7, suggesting that the progression from charge transfer character in isolated chains to exciton splitting in neat polymer solution is modulated by the interchain interactions enabled by self-folding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Science support for the Earth radiation budget experiment

The work undertaken as part of the Earth Radiation Budget Experiment (ERBE) included the following major components: The development and application of a new cloud retrieval scheme to assess errors in the radiative fluxes arising from errors in the ERBE identification of cloud conditions. The comparison of the anisotropy of reflected sunlight and emitted thermal radiation with the anisotropy predicted by the Angular Dependence Models (ADM's) used to obtain the radiative fluxes. Additional studies included the comparison of calculated longwave cloud-free radiances with those observed by the ERBE scanner and the use of ERBE scanner data to track the calibration of the shortwave channels of the Advanced Very High Resolution Radiometer (AVHRR). Major findings included: the misidentification of cloud conditions by the ERBE scene identification algorithm could cause 15 percent errors in the shortwave flux reflected by certain scene types. For regions containing mixtures of scene types, the errors were typically less than 5 percent, and the anisotropies of the shortwave and longwave radiances exhibited a spatial scale dependence which, because of the growth of the scanner field of view from nadir to limb, gave rise to a view zenith angle dependent bias in the radiative fluxes.

Coakley, James A., Jr.↗
NASA NTRS1977

Molecular cluster theory of CO chemisorption on a nickel /100/ surface

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of carbon monoxide on a (100) transition metal surface are presented. Energy levels and charge distribution for the CO:Ni5 cluster in C sub 4v symmetry are obtained, and the variation of binding energies with height of the CO molecule above the surface of nickel is studied in detail. Comparison is made with experimental binding energy spectra and with the multiple-scattering results of Batra and Bagus. The redistribution in energy of free-atom valence levels is studied by means of local-densities-of-states diagrams.

Ellis, D. E.↗
NASA NTRS1980

The infrared spectrum of matrix isolated hydrogen and deuterium

The induced infrared spectra of H2 and D2, trapped in matrices of Ar, Kr, N2, CO, have been investigated. It is found that in Ar and Kr, the pure rotation spectrum is always readily observable. Portions of the fundamental region, however, are induced by impurities, while the entire spectrum is impurity induced in N2 matrices. These results are discussed in light of a recent Raman study of this system, and in comparison with several single crystal studies. Effective rotational and vibrational constants for matrix isolated H2 are also given.

Warren, J. A.↗
DOE OSTI2020

Conformation and dynamics of ring polymers under symmetric thin film confinement

Understanding the structure and dynamics of polymers under confinement has been of widespread interest, and one class of polymers that have received comparatively little attention under confinement is that of ring polymers. The properties of non-concatenated ring polymers can also be important in biological fields because ring polymers have been proven to be a good model to study DNA organization in the cell nucleus. From our previous study, linear polymers in a cylindrically confined polymer melt were found to segregate from each other as a result of the strong correlation hole effect that is enhanced by the confining surfaces. By comparison, our subsequent study of linear polymers in confined thin films at similar levels of confinements found only the onset of segregation. Here, we use molecular dynamics simulation to investigate the chain conformations and dynamics of ring polymers under planar (1D) confinement as a function of film thickness. Our results show that conformations of ring polymers are similar to the linear polymers under planar confinement, except that ring polymers are less compressed in the direction normal to the walls. While we find that the correlation hole effect is enhanced under confinement, it is not as pronounced as the linear polymers under 2D confinement. Finally, we show that chain dynamics far above Tg are primarily affected by the friction from walls based on the monomeric friction coefficient we get from the Rouse mode analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Significance of Environmental Attributes as Indicators of the Life Cycle Environmental Impacts of Packaging and Food Service Ware

The environmental impacts of packaging and food service ware (FSW) are increasingly the subject of government policy, public discourse, and industry commitments. While some consideration is given to reducing the impacts of packaging across its entire life cycle, most of the focus is on packaging waste or feedstock substitution. Efforts typically focus on specific packaging characteristics, or material attributes, commonly perceived to be environmentally preferable. This article summarizes an extensive meta-review of existing published literature that was performed to determine whether the material attributes recyclability, recycled content, compostability, and biobased, commonly considered to be environmentally beneficial, correlate with lower net environmental impacts across the full life cycle of the packaging and FSW. Seventy-one unique life cycle assessment (LCA) studies that quantify the environmental impacts throughout the entire life cycle of packaging and FSW were analyzed. These studies included over 5000 comparisons for 13 impact categories commonly analyzed in LCA studies. The results from the meta-review identified a number of instances where material attributes do not correlate with environmental benefits for packaging and FSW. Rather, other characteristics such as material choice or mass of the packaging/FSW products can have higher influence in determining life cycle impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Chemical Preparation, Crystal Structure Reinvestigation and Vibrational Study of CoNa 3 P 3 O 10 ·12H 2 O and X-ray Characterization of the New Anhydrous Triphosphate CoNa 3 P 3 O 10

The triphosphate dodecahydrate of cobalt and sodium CoNa 3 P 3 O 10 ·12H 2 O was prepared by the ion exchange resin process. Its structure was studied by X-ray diffraction and determined in the monoclinic space group P12 1 /c1 with the unit-cell parameters a = 14.6650(5) Å, b=9.1916(3) Å, c = 15.0239(5) Å,β =90.2210(10)°, Z = 4 and V = 2025.13(12) Å 3 . The thermal dehydration of this compound was performed, leading to an anhydrous new form, CoNa 3 P 3 O 10 , which was characterized by X-ray diffraction. The obtained CoNa 3 P 3 O 10 crystallized in monoclinic space group P21/n with the unit-cell parameters a=15,3774 Å, b=7,6988 A°, c=14,2832A°, β=92,9115°. The characteristic IR wavenumbers of the P 3 O 10 5- ions observed in the vibrational spectra were calculated using isotopic substitutions, which confirms the existence of these groups in the studied compound. A comparison between the IR and Raman wavenumbers of CoNa 3 P 3 O 10 ·12H 2 O, CoNa 3 P 3 O 10 and Na 5 P 3 O 10 ·12H 2 was performed. A kinetic study was also made for CoNa 3 P 3 O 10 ·12H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Numerical Formulation for the Prediction of Solid/Liquid Change of a Binary Alloy

A computational model is presented for the prediction of solid/liquid phase change energy transport including the influence of free convection fluid flow in the liquid phase region. The computational model considers the velocity components of all non-liquid phase change material control volumes to be zero but fully solves the coupled mass-momentum problem within the liquid region. The thermal energy model includes the entire domain and uses an enthalpy like model and a recently developed method for handling the phase change interface nonlinearity. Convergence studies are performed and comparisons made with experimental data for two different problem specifications. The convergence studies indicate that grid independence was achieved and the comparison with experimental data indicates excellent quantitative prediction of the melt fraction evolution. Qualitative data is also provided in the form of velocity vector diagrams and isotherm plots for selected times in the evolution of both problems. The computational costs incurred are quite low by comparison with previous efforts on solving these problems.

Schneider, G. E.↗
NASA NTRS2002

Cirrus Parcel Model Comparison Phase 2

The Cirrus Parcel Model Comparison (CPMC) project, a project of the GEWEX Cloud System Study Working Group on cirrus clouds (GCSS WG2), is an international effort to advance our knowledge of numerical simulations of cirrus cloud initiation. This project was done in two phases. In Phase 1 of CPMC, the critical components determining the predicted cloud microphysical properties were identified using parcel models in which the aerosol and ice crystal size distributions are explicitly resolved, the formulation of the homogeneous freezing of aqueous solution droplets, especially the gradient of nucleation rate with respect to solution concentration; aerosol growth modeling; and the mass accommodation coefficient of water vapor on ice surface (the deposition coefficient). In Phase 1, all simulations were conducted using a given background aerosol distribution. To complete the comparison study, participant model responses to a range of background aerosol distributions are investigated in Phase 2.

Lin, Ruei-Fong↗
NASA NTRS1974

Costs and benefits of composite material applications to a civil STOL aircraft

Costs and benefits of advanced composite primary airframe structure were studied to determine cost-effective applications to a civil STOL aircraft designed for introduction in the early 1980 time period. Applications were assessed by comparing costs and weights with a baseline metal aircraft which served as a basis of comparison throughout the study. Costs as well as weights were estimated from specific designs of principal airframe components, thus establishing a cost-data base for the study. Cost effectiveness was judged by an analysis that compared direct operating costs and return on investment of the composite and baseline aircraft. A systems operations analysis was performed to judge effects of the smaller, lighter composite aircraft. It was determined that broad applications of advanced composites to the airframe considered could be cost-effective, but this advantage is strongly influenced by structural configuration and several key cost categories.

Logan, T. R.↗
NASA NTRS1983

Sensitivity study of orbital atmospheric density models

Results are presented from a parametric study involving the comparison of the sensitivity to changes in the solar flux and geomagnetic index of the three models currently available at the Marshall Space Flight Center, namely J70, J71, and J77. Twelve different cases of solar/geomagnetic input are used in the study. The inputs of each model are the average daily solar flux parameter, the 162-day centered average solar flux parameter, and the 3-hour average geomagnetic index. Values representing solar conditions close to low, medium, and high are used. All the computations are made over an 81-point latitude/longitude earth matrix coonsisting of nine latitudes from 80 deg N to 80 deg S, along with nine longitudes from 40 deg E to 360 deg, with spacing of 20 deg for latitude and 40 deg for longitude.

Johnson, D. L.↗
DOE OSTI2026

A parametric study of slow dynamic nonlinear elasticity with comparisons to models

Several phenomenological models that aspire to quantitative description of anomalous nonlinear mesoscopic elasticity are reviewed and compared with laboratory measurements. This class of nonlinearity, best known perhaps for slow dynamics and aging, is seen widely in imperfectly consolidated granular solids but is not well understood. Typical slow dynamic tests show that a modest conditioning oscillatory "pump" strain depresses material stiffness, which then recovers like the logarithm of time after conditioning ceases. Several phenomenological models based on physical arguments have been proposed that predict the material stiffness response to arbitrary pump strain histories during conditioning and recovery. Approximate closed form and numerical solutions to the models are presented that predict the quantitative influence of three key pump parameters: the pump's strain amplitude, the pump's strain rate, and the pump’s duration. Laboratory measurements on Berea sandstone, concrete and a confined single aluminum bead find that slow dynamic responses are linear in pump strain and independent of pump frequency. Measurements also show that, after pump-off, stiffness recovers over times far longer than the pump duration. These observations and others are compared to model predictions. One of the considered models, based on a picture of fast brittle damage and slow healing, successfully matches all these behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cloud Phase Simulation at High Latitudes in EAMv2: Evaluation using CALIPSO Observations and Comparison with EAMv1

This study performs a comprehensive evaluation of the simulated cloud phase in the U.S. Department of Energy (DOE) Energy Exascale Earth System Model (E3SM) atmosphere model version 2 (EAMv2) and version 1 (EAMv1). Enabled by the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation) simulator, EAMv2 and EAMv1 predicted cloud phase is compared against the GCM-Oriented CALIPSO Cloud Product (CALIPSO-GOCCP) at high latitudes where mixed-phase clouds are prevalent. Our results indicate that the underestimation of cloud ice in simulated high-latitude mixed-phase clouds in EAMv1 has been significantly reduced in EAMv2. The increased ice clouds in the Arctic mainly result from the modification on the WBF (Wegner-Bergeron-Findeisen) process in EAMv2. The impact of the modified WBF process is moderately compensated by the low limit of cloud droplet number concentration (CDNC) in cloud microphysics and the new dCAPE_ULL trigger used in deep convection in EAMv2. Moreover, it is found that the new trigger largely contributes to the better cloud phase simulation over the Norwegian Sea and Barents Sea in the Arctic and the Southern Ocean where large errors are found in EAMv1. However, errors in simulated cloud phase in EAMv1, such as the overestimation of supercooled liquid clouds near the surface in both hemispheres and the underestimation of ice clouds over Antarctica, persist in EAMv2. In conclusion, this study highlights the impact of deep convection parameterizations, which has received little attention, on high-latitude mixed-phase clouds, and the importance of continuous improvement of cloud microphysics in climate models for accurately representing mixed-phase clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Energy Cost Savings of Systems-Based Building Retrofits: A Study of Three Integrated Lighting Systems in Comparison with Component Based Retrofits

Most building retrofit projects are still component-based in that they typically address only one piece or type of equipment at a time. Systems-based retrofits that seek to address multiple components in an integrated manner have the potential to provide significantly greater energy savings. Lawrence Berkeley National Laboratory (LBNL) partnered with several utilities to develop and evaluate three different integrated retrofit packages involving lighting systems: automated shading with daylight dimming controls, workstation-specific lighting with daylight controls, and task/ambient lighting with plug load occupancy controls. Specifically, our analysis sought to quantify the marginal benefits of these systems (energy savings as well as lighting performance and visual comfort) relative to component based approaches. The analysis was based on a combination of measured performance data from LBNL’s FLEXLAB® test facility and energy simulations. All three systems were compared to a simple fluorescent-to-LED retrofit, which represents the component-based approach. While the simple LED upgrade provides significant lighting energy savings of 63%, the systems yielded energy savings of 81-93%, which equates to additional savings of 49-82% over the simple LED upgrade. All systems tested provided satisfactory visual comfort as well, indicating good potential for market acceptance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗