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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Integrating Band Structure Engineering with All-Scale Hierarchical Structuring for High Thermoelectric Performance in PbTe System

We investigated PbTe 1-x Se x -2%Na-y%SrTe system and report a high ZT of 2.3 at 923 K for PbTe 0.85 Se 0.15 -2%Na-4%SrTe. This is achieved by performing electronic band structures modifications as well as all-scale hierarchical structuring and combining the two effects. We find that high ZTs in PbTe 0.85 Se 0.15 -2%Na-4%SrTe are possible at all temperature from 300K to 873K with an average ZT ave of 1.23. The high performance in PbTe 1-x Se x -2%Na-y%SrTe could be achieved by either choosing PbTe-2Na-4SrTe or PbTe 0.85 Se 0.15 -2Na as a matrix. At room temperature the carrier mobility shows negligible variations as SrTe fraction is increased, however the lattice thermal conductivity is significantly reduced from ~ 1.1 Wm-1K-1 to ~ 0.82 Wm -1 K -1 when 5.0 % SrTe is added. The lattice thermal conductivity at 923 K decreases from ~ 0.59 Wm-1K-1 to ~ 0.43 Wm -1 K -1 . The power factor maxima of PbTe 1-x Se x -2Na-4SrTe shift systematically to higher temperature with rising Se fractions due to bands divergence. The maximum power factors reach ~ 27 μWcm -1 K -2 , ~ 30 μWcm -1 K -2 , ~ 31 μWcm -1 K -2 for the x = 0, 0.05, and 0.15 samples peak at 473K, 573K and 623K,

36 MATERIALS SCIENCE↗
DOE OSTI2017

Solvent Effect on the Photoinduced Structural Change of a Phosphorescent Molecular Butterfly

Abstract Photoinduced structural changes (PSC) is one of the fundamental excited‐state dynamic processes, and yet often very challenging to distinguish from competing electronic excited‐state relaxation channels having similar or even comparable timescales. Here, we report a detailed study on the PSC of a pyrazolate bridged platinum(II) binuclear complex, BFPtPZ (C^NPt(μ‐pz′) 2 PtC^N, C^N=2‐(2,4‐difluorophenyl)pyridine, pz′=pyrazolate), a molecular butterfly, using time‐correlated single photon counting measurements at different wavelengths and sample temperatures. Analysis of the results obtained using dichloromethane (DCM) and ethylene carbonate (EC) as solvents enabled us to reveal an unexpected, strong solvent effect on the PSC processes. We show that a rapid PSC process with a characteristic timescale of 323 ps is observed in DCM, which leads to an excitation equilibrium between the ligand center/metal‐to‐ligand charge transfer ( 3 LC/MLCT) and metal‐metal‐to‐ligand charge transfer ( 3 MMLCT) triplet states. The subsequent relaxation from these electronic states to the ground state takes place in several nanoseconds. In contrast, the corresponding PSC process in EC appears slow at all temperatures studied in our experiments and showed no sign of such excitation equilibrium. The observed solvent effect is found to arise from distinct solvent properties including their viscosities and polarities as well as the peculiar electronic excited‐states of the butterfly‐like molecules with charge transfer character.

Ma, Ying‐Zhong↗
DOE OSTI2017

Effect of compensatory immigration on the genetic structure of coyotes

Despite efforts to reduce their impacts on livestock and native ungulates within the southeastern United States, coyotes (Canis latrans) are able to recover from control programs. It is unknown how coyotes compensate for high mortality following trapping, so there is great interest to identify methods that can provide insight into coyote response to intensive trapping. To investigate if population genetic tools can decipher how coyotes recover from intensive trapping, we combined an empirical test of how genetic differentiation, diversity, and familial structure changed following trapping on the Savannah River Site (SRS), South Carolina with spatially explicit genetic simulations.The empirical dataset found that pre- and post-trapping periods had similar genetic diversities and were not genetically differentiated as expected by either compensatory reproduction or immigration from a single genetic source. The post-trapping coyote populations exhibited weaker signatures of philopatry with little evidence for increased dispersal distances of young coyotes, which suggests immigration caused a decrease in familial structure. Our simulations indicated that spatial autocorrelation coefficients and observed heterozygosities change as immigration increases while population differentiation, allelic richness, and displacement distances do not. Collectively, our results suggest that coyotes recover from intensive trapping via both reproduction and immigration, which likely makes preventing compensation difficult. Furthermore, monitoring post-trapping populations may offer more insight into maximizing the effectiveness of control efforts, and based on our simulations, population genetics can provide critical information about the amount of compensatory immigration following trapping.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Optimizing the self-assembly of conjugated polymers and small molecules through structurally programmed non-covalent control

Organic conjugated polymers and oligomers are key electronic materials for applications such as transistors, photovoltaics, and light emitting devices due to their potential for solution processability, mechanical flexibility, and precise structure-based tuning compared to inorganic materials. In dilute environments, the optoelectronic properties of conjugated polymers are largely governed by their constitutional structure and, to a lesser degree, their solution-state intramolecular configuration. In the solid state, intramolecular conformation and intermolecular electronic coupling impact these properties substantially, especially in relation to device performance. Therefore, an increasingly important area of research concerning conjugated materials is developing design strategies aimed at optimizing the solid-state packing for electronic applications. Programming solid-state packing arrangements through discrete non-covalent interactions is an emerging strategy within the context of conjugated polymers. This review focuses on the use of the two most prevalent discrete and directional interactions used to dictate the self-assembly of conjugated polymers and oligomers—hydrogen bonds and chalcogen bonds. Further, we also discuss how these design motifs can imbue conjugated materials with appealing physical properties while simultaneously retaining or improving electronic capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fluctuating Hydrodynamic Methods for Fluid-Structure Interactions in Confined Channel Geometries

Computational methods are developed for the study of fluid-structure interactions subject to thermal fluctuations when conned within channels having slit-like geometry. The methods take into account the hydrodynamic coupling and diusivity of microstructures when influenced by their proximity to no-slip walls. We develop stochastic numerical methods subject to no-slip boundary conditions using a staggered nite volume discretization. We show that by imposing an exact fluctuation-dissipation condition to discretize the stochastic driving elds combined with using an exact projection method to enforce incompressibility is sucient to ensure results consistent with statistical mechanics. We demonstrate our methods by investigating how the proximity of ellipsoidal colloids to the channel wall eects their active hydrodynamic responses and passive diusivity. We also study the collective dynamics of a large number of particles by considering the intermediate scattering functions for the relaxation of density fluctuations. We expect our introduced stochastic computational methods to be applicable broadly to applications in which confinement effects play an important role in the dynamics of microstructures subject to hydrodynamic coupling and thermal fluctuations. uctuations.

Wang, Yaohong↗
DOE OSTI2019

Fast MAS 1 H– 13 C correlation NMR for structural investigations of plant cell walls

Plant cell walls consist of a mixture of polysaccharides that render the cell wall a strong and dynamic material. Understanding the molecular structure and dynamics of wall polysaccharides is important for understanding and improving the properties of this energy-rich biomaterial. So far, solid-state NMR studies of cell wall structure and dynamics have solely relied on 13 C chemical shifts measured from 2D and 3D correlation experiments. To increase the spectral resolution, sensitivity and upper limit of measurable distances, it is of interest to explore 1 H chemical shifts and 1 H-detected NMR experiments for analyzing cell walls. Here we demonstrate 2D and 3D 1 H– 13 C correlation experiments at both moderate and fast MAS frequencies of 10–50 kHz to resolve and assign 1 H chemical shifts of matrix polysaccharides in Arabidopsis primary cell walls. Here, both 13 C-detected and 1 H-detected experiments are implemented and are shown to provide useful and complementary information. Using the assigned 1 H chemical shifts, we measured long-range correlations between matrix polysaccharides and cellulose using 1 H– 1 H instead of 13 C– 13 C spin diffusion, and the 2D experiments can be conducted with either 13 C or 1 H detection.

1H chemical shift↗