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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Heterogeneous hydroformylation of alkenes by Rh-based catalysts

Heterogeneously catalyzed hydroformylation reactions avert the problems of separation in homogeneous reactions, reduce the discharge of phosphorus-containing wastes, and prevent the loss of precious metals. This review summarizes the developments of catalysts for heterogeneous hydroformylation in the last decade and proposes potential modification methods for future improvements. The hydroformylation properties of different reactants are compared in order to emphasize the fact that various olefins face unique challenges. The hydroformylation of ethylene requires the enhancement of catalytic activity and chemoselectivity, whereas that of propylene needs improvements in both chemoselectivity and regioselectivity. The hydroformylation of longer-chain olefins and styrene seeks further improvement in regioselectivity. The catalytic properties of activity, selectivity, and stability can be tuned through electronic effects (bimetallic effects, phosphine ligands, and single-atom catalysts), steric hindrance (encapsulation structures, diphosphine ligands, and local functional groups), and reaction condition optimization (temperature, pressure, and solvents). Furthermore, the understanding of these effects is critical in future catalyst design for heterogeneous hydroformylation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Polysaccharide utilization loci in Bacteroides determine population fitness and community-level interactions

Polysaccharide utilization loci (PULs) are co-regulated bacterial genes that sense nutrients and enable glycan digestion. Human gut microbiome members, notably Bacteroides, contain numerous PULs that enable glycan utilization and shape ecological dynamics. To investigate the role of PULs on fitness and inter-species interactions, we develop a CRISPR-based genome editing tool to study 23 PULs in Bacteroides uniformis (BU). BU PULs show distinct glycan-degrading functions and transcriptional coordination that enables the population to adapt upon loss of other PULs. Exploiting a BU mutant barcoding strategy, we demonstrate that in vitro fitness and BU colonization in the murine gut are enhanced by deletion of specific PULs and modulated by glycan availability. PULs mediate glycan-dependent interactions with butyrate producers that depend on the degradation mechanism and glycan utilization ability of the butyrate producer. Thus, PULs determine community dynamics and butyrate production and provide a selective advantage or disadvantage depending on the nutritional landscape.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Parallel exponential time differencing methods for geophysical flow simulations

Two ocean models are considered for geophysical flow simulations: the multilayer shallow water equations and the multilayer primitive equations. For the former, we investigate the parallel performance of exponential time differencing (ETD) methods, including exponential Rosenbrock–Euler, ETD2wave, and B-ETD2wave. For the latter, we take advantage of the splitting of barotropic and baroclinic modes and propose a new two-level method in which an ETD method is applied to solve the fast barotropic mode. Furthermore, these methods could improve the computational efficiency of numerical simulations because ETD methods allow for much larger time step sizes than traditional explicit time-stepping techniques that are commonly used in existing computational ocean models. Several standard benchmark tests for ocean modeling are performed and comparison of the numerical results demonstrates a great potential of applying the parallel ETD methods for simulating real-world geophysical flows.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Shape memory behavior and recovery force of 4D printed textile functional composites

Four-dimensional (4D) printing of multi-directionally reinforced preforms has tremendous potential for the development of next generation functional composites by using the capabilities of 3D printing technology, 3D textile preform design, and polymer shape memory behavior. This paper demonstrates the shape memory behavior and recovery force of 4D printed circular braided tube preforms and their silicone elastomer matrix composites. The preforms were printed by fused deposition modeling using the shape memory polymer (SMP), polylactic acid (PLA). The effects of braiding angle, tube wall thickness, and shape recovery temperature on the shape memory behavior of 4D printed tube preforms and their silicone elastomer matrix composites have been characterized. Measurements of shape recovery forces of the preform and composite were conducted using dynamic mechanical analysis (DMA). The braided microstructural parameters and shape recovery temperature have a significant effect on the preform shape memory behavior. The introduction of the silicone elastomer matrix greatly enhances the shape recovery force, shape recovery ratio, as well as radial compressive failure load of the 4D printed preform/silicone elastomer matrix composite. Finally, building on these results, a potential application for 4D printed textile functional composites is presented.

42 ENGINEERING↗
DOE OSTI2016

Dimension and bridging ligand effects on Mo-mediated catalytic transformation of dinitrogen to ammonia: Chain-like extended models of Nishibayashi’s catalyst

Previous studies suggested that in Nishibayashi’s homogenous catalytic systems based on molybdenum (Mo) complexes, the bimetallic structure facilitated dinitrogen to ammonia conversion in comparison to the corresponding monometallic complexes, likely due to the through-bond interactions between the two Mo centers. However, more detailed model systems are necessary to support this bimetallic hypothesis, and to elucidate the multi-metallic effects on the catalytic mechanism. In this work, we computationally examined the effects of dimension as well as the types of bridging ligands on the catalytic activities of molybdenum-dinitrogen complexes by using a set of extended model systems based on Nishibayashi’s bimetallic structure. The polynuclear chains containing four ([Mo] 4 ) or more Mo centers were found to drastically enhance the catalytic performance by comparing with both the monometallic and bimetallic complexes. Carbide ([:C≡C:] 2– ) was found to be a more effective bridging ligand than N 2 in terms of electronic charges dispersion between metal centers thereby facilitating reactions in the catalytic cycle. Furthermore, the mechanistic modelling suggests that in principle, more efficient catalytic system for N 2 to NH 3 transformation might be obtained by extending the polynuclear chain to a proper size in combination with an effective bridging ligand for charge dispersion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Rats use memory confidence to guide decisions

Memory enables access to past experiences to guide future behavior. Humans can determine which memories to trust (high confidence) and which to doubt (low confidence). How memory retrieval, memory confidence, and memory-guided decisions are related, however, is not understood. In particular, how confidence in memories is used in decision making is unknown. We developed a spatial memory task in which rats were incentivized to gamble their time: betting more following a correct choice yielded greater reward. Rat behavior reflected memory confidence, with higher temporal bets following correct choices. We applied machine learning to identify a memory decision variable and built a generative model of memories evolving over time that accurately predicted both choices and confidence reports. Our results reveal in rats an ability thought to exist exclusively in primates and introduce a unified model of memory dynamics, retrieval, choice, and confidence.

60 APPLIED LIFE SCIENCES↗