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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Transport and Co-Transport of Carboxylate Ions and Ethanol in Anion Exchange Membranes

Understanding multi-component transport behavior through hydrated dense membranes is of interest for numerous applications. For the particular case of photoelectrochemical CO 2 reduction cells, it is important to understand the multi-component transport behavior of CO 2 electrochemical reduction products including mobile formate, acetate and ethanol in the ion exchange membranes as one role of the membrane in these devices is to minimize the permeation of these products. Anion exchange membranes (AEM) have been employed in these and other electrochemical devices as they act to facilitate the transport of common electrolytes (i.e., bicarbonates). However, as they act to facilitate the transport of carboxylates as well, thereby reducing the overall performance, the design of new AEMs is necessary to improve device performance through the selective transport of the desired ion(s) or electrolyte(s). Here, we investigate the transport behavior of formate and acetate and their co-transport with ethanol in two types of AEMs: (1) a crosslinked AEM prepared by free-radical copolymerization of a monomer with a quaternary ammonium (QA) group and a crosslinker, and (2) Selemion® AMVN. We observe a decrease in diffusivities to carboxylates in co-diffusion. We attribute this behavior to charge screening by the co-diffusing alcohol, which reduces the electrostatic attraction between QAs and carboxylates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A quasi-linear model of electromagnetic turbulent transport and its application to flux-driven transport predictions for STEP

A quasi-linear reduced transport model is developed from a database of high-β electromagnetic nonlinear gyrokinetic simulations performed with spherical tokamak for energy production (STEP) relevant parameters. The quasi-linear model is fully electromagnetic and accounts for the effect of equilibrium flow shear using a novel approach. Its flux predictions are shown to agree quantitatively with predictions from local nonlinear gyrokinetic simulations across a broad range of STEP-relevant local equilibria. This reduced transport model is implemented in the T3D transport solver that is used to perform the first flux-driven simulations for STEP to account for transport from hybrid kinetic ballooning mode turbulence, which dominates over a wide region of the core plasma. Nonlinear gyrokinetic simulations of the final transport steady state from T3D return turbulent fluxes that are consistent with the reduced model, indicating that the quasi-linear model may also be appropriate for describing the transport steady state. Within the assumption considered here, our simulations support the existence of a transport steady state in STEP with a fusion power comparable to that in the burning flat top of the conceptual design, but do not demonstrate how this state can be accessed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Conformational free energy landscape of a glutamate transporter and microscopic details of its transport mechanism

Removing glutamate from the synaptic cleft is vital for proper function of the brain. Excitatory amino acid transporters mediate this process by uptaking the neurotransmitter from the synaptic cleft back to the cell after its release. The archaeal homolog, Glt Ph , an aspartate transporter fromPyrococcus horikoshii, presents the best structurally characterized model for this family of transporters. In order to transport, Glt Ph undergoes elevator-like conformational changes between inward-facing (IF) and outward-facing (OF) states. Here, we characterize, at an atomic level, the OF⇌IF transition of Glt Ph in differentapo/bound states using a combination of ensemble-based enhanced sampling techniques, employing more than two thousand of coupled simulation replicas of membrane-embedded Glt Ph . The resulting free-energy profiles portray the transition ofapo/bound states as a complex four-stage process, while sodium binding alone locks the structure in one of its states. Along the transition, the transport domain (TD) disengages from the scaffold domain (SD), allowing it to move as a piston sliding vertically with respect to the membrane during the elevator-like motion of TD. Lipid interactions with residues comprising the SD–TD interface directly influence the large-scale conformational changes and, consequently, the energetics of transport. Structural intermediates formed during the transition leak water molecules and may correlate to the uncoupled Cl − ion conductance observed experimentally in both prokaryotic and mammalian glutamate transporters. Mechanistic insights obtained from our study provide a structural framework for better development of therapeutic for neurological disorders.

Science & Technology - Other Topics↗
NASA NTRS1978

A study of characteristics of intercity transportation systems. Phase 1: Definition of transportation comparison methodology

Decision making in early transportation planning must be responsive to complex value systems representing various policies and objectives. The assessment of alternative transportation concepts during the early initial phases of the system life cycle, when supportive research and technology development activities are defined, requires estimates of transportation, environmental, and socio-economic impacts throughout the system life cycle, which is a period of some 40 or 50 years. A unified methodological framework for comparing intercity passenger and freight transportation systems is described and is extended to include the comparison of long term transportation trends arising from implementation of the various R & D programs. The attributes of existing and future transportation systems are reviewed in order to establish measures for comparison, define value functions, and attribute weightings needed for comparing alternative policy actions for furthering transportation goals. Comparison criteria definitions and an illustrative example are included.

English, J. M.↗
DOE OSTI2015

A parallel multi-domain solution methodology applied to nonlinear thermal transport problems in nuclear fuel pins

This paper describes an efficient and nonlinearly consistent parallel solution methodology for solving coupled nonlinear thermal transport problems that occur in nuclear reactor applications over hundreds of individual 3D physical subdomains. Efficiency is obtained by leveraging knowledge of the physical domains, the physics on individual domains, and the couplings between them for preconditioning within a Jacobian Free Newton Krylov method. Details of the computational infrastructure that enabled this work, namely the open source Advanced Multi-Physics (AMP) package developed by the authors is described. Details of verification and validation experiments, and parallel performance analysis in weak and strong scaling studies demonstrating the achieved efficiency of the algorithm are presented. Furthermore, numerical experiments demonstrate that the preconditioner developed is independent of the number of fuel subdomains in a fuel rod, which is particularly important when simulating different types of fuel rods. Finally, we demonstrate the power of the coupling methodology by considering problems with couplings between surface and volume physics and coupling of nonlinear thermal transport in fuel rods to an external radiation transport code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Resolving the mystery of transport within internal transport barriers

The Trapped Gyro-Landau Fluid (TGLF) quasi-linear model [G. M. Staebler, et al., Phys. Plasmas 12, 102508 (2005)], which is calibrated to nonlinear gyrokinetic turbulence simulations, is now able to predict the electron density, electron and ion temperatures, and ion toroidal rotation simultaneously for internal transport barrier (ITB) discharges. This is a strong validation of gyrokinetic theory of ITBs, requiring multiple instabilities responsible for transport in different channels at different scales. The mystery of transport inside the ITB is that momentum and particle transport is far above the predicted neoclassical levels in apparent contradiction with the expectation from the theory of suppression of turbulence by E×B velocity shear. The success of TGLF in predicting ITB transport is due to the inclusion of ion gyro-radius scale modes that become dominant at high E×B velocity shear and to improvements to TGLF that allow momentum transport from gyrokinetic turbulence to be faithfully modeled.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Implications of Sustainability for the United States Light-Duty Transportation Sector

Climate change is a problem that must be solved. The primary cause of this problem is burning of fossil fuels to generate energy. A dramatic reduction in carbon emissions must happen soon, and a significant fraction of this reduction must come from the transportation sector. This paper reviews existing literature to assess the consensus of the scientific and engineering communities concerning the potential for the United States' light-duty transportation sector to meet a goal of 80 percent reduction in vehicle emissions and examine what it will take to meet this target. It is unlikely that reducing energy consumption in just vehicles with gasoline-based internal combustion drivetrains will be sufficient to meet GHG emission-reduction targets. This paper explores what additional benefits are possible through the adoption of alternative energy sources, looking at three possible on-vehicle energy carriers: carbon-based fuels, hydrogen, and batteries. potential for the United States' light-duty transportation sector to meet a goal of 80 percent reduction in vehicle emissions and examine what it will take to meet this target. It is unlikely that reducing energy consumption in just vehicles with gasoline-based internal combustion drivetrains will be sufficient to meet GHG emission-reduction targets. This paper explores what additional benefits are possible through the adoption of alternative energy sources, looking at three possible on-vehicle energy carriers: carbon-based fuels, hydrogen, and batteries.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2012

Computational transport methodology based on decomposition of a problem domain into transport and diffusive subdomains

A large class of radiative transfer and particle transport problems contain highly diffusive regions. It is possible to reduce computational costs by solving a diffusion problem in diffusive subdomains instead of the transport equation. This enables one to decrease the dimensionality of the transport problem. In this paper we present a methodology for decomposition of a spatial domain of a transport problem into transport and diffusion subregions. We develop methods for solving one-group problems in 1D slab geometry. To identify and locate diffusive regions, we develop metrics for measuring transport effects that are based on the quasidiffusion (Eddington) factor. We present the results of test problems that demonstrate the accuracy of the proposed methodology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

In vivo transport of three radioactive [ 18 F]-fluorinated deoxysucrose analogs by the maize sucrose transporter ZmSUT1

Sucrose transporter (SUT) proteins translocate sucrose across cell membranes; however, mechanistic aspects of sucrose binding by SUTs are not well resolved. Specific hydroxyl groups in sucrose participate in hydrogen bonding with SUT proteins. We previously reported that substituting a radioactive fluorine-18 [ 18 F] at the C-60 position within the fructosyl moiety of sucrose did not affect sucrose transport by the maize (Zea mays) ZmSUT1 protein. To determine how 18 F substitution of hydroxyl groups at two other positions within sucrose, the C-10 in the fructosyl moiety or the C-6 in the glucosyl moiety, impact sucrose transport, we synthesized 10-[F 18 ]fluoro-10-deoxysucrose and 6-[F 18 ]fluoro-6-deoxysucrose ([ 18 F] FDS) analogs. In this work, each [ 18 F]FDS derivative was independently introduced into wild-type or sut1 mutant plants, which are defective in sucrose phloem loading. All three (10-, 60-, and 6-) [ 18 F]FDS derivatives were efficiently and equally translocated, similarly to carbon-14 [ 14 C]-labeled sucrose. Hence, individually replacing the hydroxyl groups at these positions within sucrose does not interfere with substrate recognition, binding, or membrane transport processes, and hydroxyl groups at these three positions are not essential for hydrogen bonding between sucrose and ZmSUT1. [ 18 F]FDS imaging afforded several advantages compared to [ 14 C]-sucrose detection. We calculated that 10-[ 18 F]FDS was transported at approximately a rate of 0.90 ± 0.15 m.h-1 in wild-type leaves, and at 0.68 ± 0.25 m.h-1 in sut1 mutant leaves. Collectively, our data indicated that [ 18 F]FDS analogs are valuable tools to probe sucrose-SUT interactions and to monitor sucrose transport in plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins

Following the observation of coherent oscillations in nonlinear spectra of photosynthetic pigment protein complexes, in particular, phycobilliproteins such as PC645, coherent vibronic transport has been suggested as a design principle for novel light-harvesting materials. Vibronic transport between energetically remote pigments is coherent when the presence of a vibration resonant with the electronic energy gap supports transient delocalization between the electronic excited states. We establish the mechanism of vibronic transport for a model heterodimer across a wide range of molecular parameter values. The resulting mechanistic map demonstrates that the molecular parameters of phycobiliproteins in fact support incoherent vibronic transport. This result points to an important design principle: Incoherent vibronic transport is more efficient than a coherent mechanism when energetic disorder exceeds the coupling between the donor and vibrationally excited acceptor states. Finally, our results suggest that the role of coherent vibronic transport in pigment protein complexes should be reevaluated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Flexible and Modular Simultaneous Modeling of Flow and Reactive Transport in Rivers and Hyporheic Zones

Investigations of coupled multiphysics processes in rivers and hyporheic zones have extensively used numerical models. Most existing models use a sequential, one-way coupling between the surface and subsurface domains. Such one-way coupling potentially introduces error. To overcome this, a fully coupled model, hyporheicFoam, was developed using the open-source computational platform OpenFOAM. It captures the coupled flow and multicomponent reactive transport processes within both surface and subsurface domains and across their interface. The coupling between two domains is implemented by mapping conservative flux boundary conditions at the interface through an iterative algorithm. Reactive transport is enabled by specifying a reaction network. To start, we have implemented reaction kinetics following the double Monod-type model with inhibition. The model capability is illustrated through modeling of both conservative and reactive hyporheic flow and transport through dune bedforms. With the novel coupled model, it is now possible to quantify reactions wherein the reactants and products are constantly exchanging between domains and have feedbacks. hyporheicFoam can simulate large, three-dimensional cases owing to the computational flexibility and power offered by the code structure and parallel design of OpenFOAM.

58 GEOSCIENCES↗
DOE OSTI2015

A New Metal Binding Domain Involved in Cadmium, Cobalt and Zinc Transport

In the P1B-ATPases, which couple cation transport across membranes to ATP hydrolysis, are central to metal homeostasis in all organisms. An important feature of P1B-ATPases is the presence of soluble metal binding domains (MBDs) that regulate transport activity. Only one type of MBD has been characterized extensively, but bioinformatics analyses indicate that a diversity of MBDs may exist in nature. Here we report the biochemical, structural and functional characterization of a new MBD from the Cupriavidus metallidurans P 1B-4 -ATPase CzcP (CzcP MBD). The CzcP MBD binds two Cd 2+ , Co 2+ or Zn 2+ ions in distinct and unique sites and adopts an unexpected fold consisting of two fused ferredoxin-like domains. Both in vitro and in vivo activity assays using full-length CzcP, truncated CzcP and several variants indicate a regulatory role for the MBD and distinct functions for the two metal binding sites. Moreover, these findings elucidate a previously unknown MBD and suggest new regulatory mechanisms for metal transport by P 1B -ATPases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Hydrodynamic phonon transport in suspended graphene

Current reports of thermal transport in nanomaterials have demonstrated the breakdown of Fourier’s law through observations of ballistic transport. Despite its unique features, another instance of the breakdown of Fourier’s law, hydrodynamic phonon transport, has drawn less attention because it has been observed only at extremely low temperatures and narrow temperature ranges in bulk materials. Here, we predict on the basis of first-principles calculations that the hydrodynamic phonon transport can occur in suspended graphene at significantly higher temperatures and wider temperature ranges than in bulk materials. The hydrodynamic transport is demonstrated through drift motion of phonons, phonon Poiseuille flow and second sound. The significant hydrodynamic phonon transport in graphene is associated with graphene’s two-dimensional features. This research opens a new avenue for understanding and manipulating heat flow in two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Modeling of transport phenomena in tokamak plasmas with neural networks

A new transport model that uses neural networks (NNs) to yield electron and ion heat ux pro les has been developed. Given a set of local dimensionless plasma parameters similar to the ones that the highest delity models use, the NN model is able to efficiently and accurately predict the ion and electron heat transport pro les. As a benchmark, a NN was built, trained, and tested on data from the 2012 and 2013 DIII-D experimental campaigns. It is found that NN can capture the experimental behavior over the majority of the plasma radius and across a broad range of plasma regimes. Although each radial location is calculated independently from the others, the heat ux pro les are smooth, suggesting that the solution found by the NN is a smooth function of the local input parameters. This result supports the evidence of a well-de ned, non-stochastic relationship between the input parameters and the experimentally measured transport uxes. Finally, the numerical efficiency of this method, requiring only a few CPU-μs per data point, makes it ideal for scenario development simulations and real-time plasma control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase

Hydrogenase enzymes are important because they can reversibly catalyze the production of molecular hydrogen. Proton transport mechanisms have been previously studied in residue pathways that lead to the active site of the enzyme via residues Cys299 and Ser319. The importance of this pathway and these residues has been previously exhibited through site-specific mutations, which were shown to interrupt the enzyme activity. It has been shown recently that a separate water channel (WC2) is coupled with electron transport to the active site of the [FeFe]-hydrogenase. The water-mediated proton transport mechanisms of the enzyme in different electronic states have been studied using the multistate empirical valence bond reactive molecular dynamics method, in order to understand any role WC2 may have in facilitating the residue pathway in bringing an additional proton to the enzyme active site. In a single electronic state A{sup 2−}, a water wire was formed through which protons can be transported with a low free energy barrier. The remaining electronic states were shown, however, to be highly unfavorable to proton transport in WC2. A double amino acid substitution is predicted to obstruct proton transport in electronic state A{sup 2-} by closing a cavity that could otherwise fill with water near the proximal Fe of the active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

ACCELERATION OF LOW-ENERGY IONS AT PARALLEL SHOCKS WITH A FOCUSED TRANSPORT MODEL

We present a test particle simulation on the injection and acceleration of low-energy suprathermal particles by parallel shocks with a focused transport model. The focused transport equation contains all necessary physics of shock acceleration, but avoids the limitation of diffusive shock acceleration (DSA) that requires a small pitch angle anisotropy. This simulation verifies that the particles with speeds of a fraction of to a few times the shock speed can indeed be directly injected and accelerated into the DSA regime by parallel shocks. At higher energies starting from a few times the shock speed, the energy spectrum of accelerated particles is a power law with the same spectral index as the solution of standard DSA theory, although the particles are highly anisotropic in the upstream region. The intensity, however, is different from that predicted by DSA theory, indicating a different level of injection efficiency. It is found that the shock strength, the injection speed, and the intensity of an electric cross-shock potential (CSP) jump can affect the injection efficiency of the low-energy particles. A stronger shock has a higher injection efficiency. In addition, if the speed of injected particles is above a few times the shock speed, the produced power-law spectrum is consistent with the prediction of standard DSA theory in both its intensity and spectrum index with an injection efficiency of 1. CSP can increase the injection efficiency through direct particle reflection back upstream, but it has little effect on the energetic particle acceleration once the speed of injected particles is beyond a few times the shock speed. This test particle simulation proves that the focused transport theory is an extension of DSA theory with the capability of predicting the efficiency of particle injection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE ROLE OF CROSS-SHOCK POTENTIAL ON PICKUP ION SHOCK ACCELERATION IN THE FRAMEWORK OF FOCUSED TRANSPORT THEORY

The focused transport theory is appropriate to describe the injection and acceleration of low-energy particles at shocks as an extension of diffusive shock acceleration (DSA). In this investigation, we aim to characterize the role of cross-shock potential (CSP) originated in the charge separation across the shock ramp on pickup ion (PUI) acceleration at various types of shocks with a focused transport model. The simulation results of energy spectrum and spatial density distribution for the cases with and without CSP added in the model are compared. With sufficient acceleration time, the focused transport acceleration finally falls into the DSA regime with the power-law spectral index equal to the solution of the DSA theory. The CSP can affect the shape of the spectrum segment at lower energies, but it does not change the spectral index of the final power-law spectrum at high energies. It is found that the CSP controls the injection efficiency which is the fraction of PUIs reaching the DSA regime. A stronger CSP jump results in a dramatically improved injection efficiency. Our simulation results also show that the injection efficiency of PUIs is mass-dependent, which is lower for species with a higher mass. In addition, the CSP is able to enhance the particle reflection upstream to produce a stronger intensity spike at the shock front. We conclude that the CSP is a non-negligible factor that affects the dynamics of PUIs at shocks.

79 ASTRONOMY AND ASTROPHYSICS↗