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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Selective Response of Mesoporous Silicon to Adsorbants with Nitro Groups

We demonstrate that the electronic structure of mesoporous silicon is affected by adsorption of nitrobased explosive molecules in a compound-selective manner. This selective response is demonstrated by probing the adsorption of two nitro-based molecular explosives (trinitrotoluene and cyclotrimethylenetrinitramine) and a nonexplosive nitro-based aromatic molecule (nitrotoluene) on mesoporous silicon using soft X-ray spectroscopy. The Si atoms strongly interact with adsorbed molecules to form Si-O and Si-N bonds, as evident from the large shifts in emission energy present in the Si L2,3 X-ray emission spectroscopy (XES) measurements. Furthermore, we find that the energy gap (band gap) of mesoporous silicon changes depending on the adsorbant, as estimated from the Si L2,3 XES and 2p X-ray absorption spectroscopy (XAS) measurements. Our ab initio molecular dynamics calculations of model compounds suggest that these changes are due to spontaneous breaking of the nitro groups upon contacting surface Si atoms. This compound-selective change in electronic structure may provide a powerful tool for the detection and identification of trace quantities of airborne explosive molecules.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Hydrogen Bonding and Its Effect on the Orientational Dynamics of Water Molecules inside Polyelectrolyte Brush-Induced Soft and Active Nanoconfinement

Despite being the most ubiquitous compound on Earth, the fundamental properties of water are not fully understood, especially in nanoconfinement. Densely grafted polyelectrolyte (PE) molecules attain the configuration of a “brush”: these PE brushes, due to their ability to form hydrogen bonds (HBs) with water via the PE functional groups, act as a source of soft and active nanoconfinement for the brush-trapped water molecules. In this paper, we study the effects of PE brush-induced confinement on the structure, dynamics and energetics of the water-water and water-PE HBs. Our results indicate a significant weakening of the HBs from bulk to sparsely grafted to densely grafted brushes. i.e., by increasing the degree of brush-induced nanoconfinement. We explain that this weakening of water-water HBs is caused by the disruption of the extended network of water molecules within the brush-induced nanoconfinement. This is confirmed by performing a ring structure analysis of the water molecules, which yields a reduction in the average ring size at higher degrees of brush-induced nanoconfinement (i.e., at higher brush grafting densities). Furthermore, we investigate the role of HB on the orientational dynamics of the water molecules. Here, we observe that the rotational motion of the water molecules becomes sluggish inside the PE brushes. Recent findings have indicated that the water and counterions trapped in brush-induced nanoconfinement demonstrate structures (in combination with the PE functional group) analogous to that in “water-in-salt” electrolytes that have seen extensive recent uses for Li-ion battery applications. However, the rotational dynamics of water molecules inside the brush-induced nanoconfinement is found to be distinctly different from that of conventional “water-in-salt” electrolytes in absence of any confinement; therefore, the present study will provide the necessary platform towards conceptualizing polymer-based nanoconfinement for battery applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile

We consider a problem of extrapolating the collision properties of a large polyatomic molecule A–H to make predictions of the dynamical properties for another molecule related to A–H by the substitution of the H atom with a small molecular group X, without explicitly computing the potential energy surface for A–X. We assume that the effect of the −H →−X substitution is embodied in a multidimensional function with unknown parameters characterizing the change of the potential energy surface. We propose to apply the Gaussian Process model to determine the dependence of the dynamical observables on the unknown parameters. This can be used to produce an interval of the observable values which corresponds to physical variations of the potential parameters. We show that the Gaussian Process model combined with classical trajectory calculations can be used to obtain the dependence of the cross sections for collisions of C{sub 6}H{sub 5}CN with He on the unknown parameters describing the interaction of the He atom with the CN fragment of the molecule. The unknown parameters are then varied within physically reasonable ranges to produce a prediction uncertainty of the cross sections. The results are normalized to the cross sections for He — C{sub 6}H{sub 6} collisions obtained from quantum scattering calculations in order to provide a prediction interval of the thermally averaged cross sections for collisions of C{sub 6}H{sub 5}CN with He.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The linear rheological responses of wedge‐type polymers

ABSTRACT The linear rheological responses of a series of specially designed wedge‐type polymers synthesized by the polymerization of large molecular weight monomers have been measured. These wedge polymers contained large side groups which contained three flexible branch chains per polymer chain unit. The master curves for these polymers were obtained by time temperature superposition of dynamic data at different temperatures from the terminal flow regime to well below the glass transition temperature, T g . While these polymers maintained a behavior similar to that of linear polymers, the influence of the large side group structure lead to low entanglement densities and extremely low rubbery plateau modulus values, being near to 13 kPa. The viscosity molecular weight dependence was also somewhat higher than that normally observed for linear polymers, tending toward a power law near to 4.2 rather than the typical 3.4 found in entangled linear chains. The glassy modulus of these branched polymers is also found to be extremely low, being less than 100 MPa at T g −60 °C. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53 , 899–906

Hu, Miao↗
DOE OSTI2013

Report on the Joint EU-US Workshop on Microbial Community Dynamics: Cooperation and Competition

The European Commission (EC)-United States (US) Task Force on Biotechnology Research has a longstanding joint Working Group on Biotechnology for the Environment whose mission is to foster collaborations between researchers in the European Union (EU) and US in the field of environmental biotechnology. A special focus of the Working Group is to increase scientific interchange between early career scientists in the US and EU. Such interactions initiate a foundation of respect and trust needed to develop long-term collaborations. In order to realize the full potential for the application of modern technologies to obtain a sustainable biosphere, it is vital to create conduits for knowledge exchange among scientists worldwide engaged in environmental microbial biotechnology research. Since its formation in 1994, the Working Group has organized many activities for early career scientists designed to promote this scientific exchange, including two week courses with hands-on research experience, intensive workshops of two or three days, and research scholar exchanges of one to six months. These interactions are focused on environmental problems that respect no international boundaries.

09 BIOMASS FUELS↗
DOE OSTI2015

Hydrodynamic schooling of flapping swimmers

Fish schools and bird flocks are fascinating examples of collective behaviours in which many individuals generate and interact with complex flows. Motivated by animal groups on the move, here we explore how the locomotion of many bodies emerges from their flow-mediated interactions. Through experiments and simulations of arrays of flapping wings that propel within a collective wake, we discover distinct modes characterized by the group swimming speed and the spatial phase shift between trajectories of neighbouring wings. For identical flapping motions, slow and fast modes coexist and correspond to constructive and destructive wing–wake interactions. Simulations show that swimming in a group can enhance speed and save power, and we capture the key phenomena in a mathematical model based on memory or the storage and recollection of information in the flow field. Lastly, these results also show that fluid dynamic interactions alone are sufficient to generate coherent collective locomotion, and thus might suggest new ways to characterize the role of flows in animal groups.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Computational Fluid Dynamics Prediction of a Modified Savonius Wind Turbine with Novel Blade Shapes

The Savonius wind turbine is a type of vertical axis wind turbine (VAWTs) that is simply composed of two or three arc-type blades which can generate power even under poor wind conditions. A modified Savonius wind turbine with novel blade shapes is introduced with the aim of increasing the power coefficient of the turbine. The effect of blade fullness, which is a main shape parameter of the blade, on the power production of a two-bladed Savonius wind turbine is investigated using transient computational fluid dynamics (CFD). Simulations are based on the Reynolds Averaged Navier-Stokes (RANS) equations with a renormalization group turbulent model. This numerical method is validated with existing experimental data and then utilized to quantify the performance of design variants. Results quantify the relationship between blade fullness and turbine performance with a blade fullness of 1 resulting in the highest coefficient of power, 0.2573. This power coefficient is 10.98% higher than a conventional Savonius turbine.

17 WIND ENERGY↗
NASA NTRS2012

A Novel Technique for Running the NASA Legacy Code LAPIN Synchronously With Simulations Developed Using Simulink

This report presents a method for running a dynamic legacy inlet simulation in concert with another dynamic simulation that uses a graphical interface. The legacy code, NASA's LArge Perturbation INlet (LAPIN) model, was coded using the FORTRAN 77 (The Portland Group, Lake Oswego, OR) programming language to run in a command shell similar to other applications that used the Microsoft Disk Operating System (MS-DOS) (Microsoft Corporation, Redmond, WA). Simulink (MathWorks, Natick, MA) is a dynamic simulation that runs on a modern graphical operating system. The product of this work has both simulations, LAPIN and Simulink, running synchronously on the same computer with periodic data exchanges. Implementing the method described in this paper avoided extensive changes to the legacy code and preserved its basic operating procedure. This paper presents a novel method that promotes inter-task data communication between the synchronously running processes.

Vrnak, Daniel R.↗
DOE OSTI2025

Molecular Insights Into the Ionic Assembly of Poly-Galacturonic Acid Oligomers - Impact of Charge, Ionic Radius, and Polymer Functionalization

Pectin, a major class of matrix polysaccharides present in plant cell walls (PCW), contains widespread anionic saccharides that cross-link in the presence of cations. It modulates important functions such as cell-cell adhesion and determines the PCW's biomechanical properties. It is known that mono-, di-, and tri-valent cations facilitate cross-linking; however, significant knowledge gaps remain in understanding the structure and mechanism of pectin cross-linking. In this study, replica-exchange molecular dynamics (REMD) simulations were employed to elucidate the role of ionic charge, ionic radii, and functional groups on the cross-linking of homogalacturonan (HG), the most abundant pectin molecule. Our enhanced sampling approach in fully solvated environments suggests more effective cross-linking with higher-valent and smaller ions, and that the "zipper" conformation is more favorable than the prevalent "egg-box" conformation. These findings advance our fundamental understanding of pectin matrix structure in PCWs and provide a solid foundation to probe structure-property relationships in pectic polysaccharides.

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

The eROSITA Final Equatorial-Depth Survey (eFEDS)

In 2019, the eROSITA telescope on board the Russian-German satellite Spectrum-Roentgen-Gamma (SRG) began to perform a deep all-sky X-ray survey with the aim of identifying ~100 000 clusters and groups over the course of four years. As part of its performance verification phase, a ~140 deg 2 survey, called eROSITA Final Equatorial-Depth Survey (eFEDS), was performed. With a depth typical of the all-sky survey after four years, it allows tests of tools and methods as well as improved predictions for the all-sky survey. As part of this effort, a catalog of 542 X-ray selected galaxy group and cluster candidates was compiled. Here, in this paper, we present the optical follow-up, with the aim of providing redshifts and cluster confirmation for the full sample. Furthermore, we aim to provide additional information on the dynamical state, richness, and optical center of the clusters. Finally, we aim to evaluate the impact of optical cluster confirmation on the purity and completeness of the X-ray selected sample. We used optical imaging data from the Hyper Suprime-Cam Subaru Strategic Program and from the Legacy Survey to identify optical counterparts to the X-ray detected cluster candidates. We make use of the multi-component matched filter cluster confirmation tool (MCMF), as well as of the optical cluster finder CAMIRA to derive cluster redshifts and richnesses. MCMF provided the probabilities with which an optical structure would be a chance superposition with the X-ray candidate. These probabilities were used to identify the best optical counterpart as well as to confirm an X-ray candidate as a cluster. The impact of this confirmation process on catalog purity and completeness was estimated using optical to X-ray scaling relations as well as simulations. The resulting catalog was furthermore matched with public group and cluster catalogs. Optical estimators of the cluster dynamical state were constructed based on density maps of the red-sequence galaxies at the cluster redshift. By providing redshift estimates for all 542 candidates, we construct an optically confirmed sample of 477 clusters and groups with a residual contamination of 6%. Of these, 470 (98.5%) are confirmed using MCMF, and 7 systems are added through cross-matching with spectroscopic group catalogs. Using observable-to-observable scaling and the applied confirmation threshold, we predict that 8 ± 2 real systems have been excluded with the MCMF cut required to build this low-contamination sample. This number agrees well with the 7 systems found through cross-matching that were not confirmed with MCMF. The predicted redshift and mass distribution of this catalog agree well with simulations. Thus, we expect that these 477 systems include >99% of all true clusters in the candidate list. Using an MCMF-independent method, we confirm that the catalog contamination of the confirmed subsample is 6 ± 3%. Application of the same method to the full candidate list yields 17 ± 3%, consistent with estimates coming from the fraction of confirmed systems of ~17% and with expectations from simulations of ~20%. We also present a sample of merging cluster candidates based on the derived estimators of the cluster dynamical state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Multiscale water dynamics in model Anion Exchange Membranes for Alkaline Membrane Fuel Cells

Ionic conductivity and water transport through alkaline Anion Exchange Membranes (AEM) are key properties for application in Alkaline Membrane Fuel Cells (AMFC), Redox-Flow-Cells, or Alkaline Membrane Electrolysis. AEMs consist of a polymer domain with cationic side groups and a pervading water domain through which anions are conducted. In this study, Quasielastic Neutron Scattering (QENS) is employed to study water rotational and diffusive dynamics in the hydroxide form of a model AEM (Fumatech FAA-3) at water contents relevant for application. Two distinct diffusion time- and length-scales are accessed: “Localized” diffusion at the lower Ångstrom/tens of picosecond scale and “extended” diffusion at the higher Ångstrom/hundreds of picosecond scale. The localized diffusion length scale is smaller than the membrane's water domain thickness and its diffusion coefficients remain close to the value of bulk water even at decreasing water content. Extended diffusion approaches the thickness of the water domain and its diffusion coefficients decrease strongly with decreasing water content. In conclusion, a master curve links water domain thickness to the extended water diffusion coefficients for the alkaline hydrocarbon model AEM and literature data on acidic per-fluorinated Proton Exchange Membranes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Tailoring Na⁺ Chelation Dynamics for Expedient Sulfur Redox Kinetics in Low‐Temperature Sodium–Sulfur Batteries

Sodium–sulfur (Na–S) batteries have attracted considerable attention due to their high theoretical energy density and the abundant natural availability of sodium and sulfur. However, sluggish kinetics of sulfur conversion, slow Na⁺ transport, and interfacial instability at low temperatures pose significant challenges for their operation and limit their practical application. Herein, three solvents with well-designed molecular configurations are examined. We systematically investigate the impact of chelation effect on the desolvation behavior, sulfur conversion process, ion dynamics, and Na⁺ plating/stripping behavior. Compared with conventional linear ether solvents, the incorporation of methyl groups not only weaken the chelation capability and tailors the inner solvation sheath, but also reduces the energy barrier for Na⁺ transport, thus promoting enhanced sulfur conversion kinetics under low temperature conditions. This work elucidates the relationship among solvent molecules, Na⁺ desolvation behavior, and sulfur reaction kinetics, and offers a strategy for rational design of electrolytes for low-temperature metal–sulfur batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Designing sequence-defined peptoids for fibrillar self-assembly and silicification

In the biological environment, mineral crystals exquisitely controlled by biomacromolecules often show intricate hierarchical structures and superior mechanical properties. Among these biominerals, spicules, hybrid silica/protein superstructures serving as skeletal elements in demosponges, represent an excellent example for motivating the synthesis of silica materials. Herein, by designing sequence-defined peptoids containing side chains with a strong binding to silica, we demonstrated that self-assembly of these peptoids into fiber structures enables the mimicking of both biocatalytic and templating functions of silicatein filaments for the formation of silica fibers at near-neutral pH and ambient temperature. We further showed that the presence of amino groups is significant for the nucleation of silica on self-assembled peptoid nanofibers. Molecular dynamics simulation further confirmed that having silica-binding of amino side chains is critical for self-assembled peptoid fibers in triggering silica formation. Here, we demonstrated that tuning inter-peptoid interactions by varying carboxyl and amino side chains significantly influences the assembly kinetics and final morphologies of peptoid assemblies as scaffolds for directing silica mineralization to form silica spheres, fibers, and sheets. The formation of silica shell on peptoid fibers increased the mechanical property of peptoid hydrogel materials by nearly 1000-fold, highlighting the great potential of using silicification to enhance the mechanical property of hydrogel materials for applications including tissue engineering. Since peptoids are highly robust and programmable, we expect that self-assembly of peptoids containing solid-binding side chains into hierarchical materials opens new opportunities in the design and synthesis of highly tunable scaffolds that direct the formation of composite nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Mussel-inspired surface modification of untreated wasted husks with stable polydopamine/polyethylenimine for efficient continuous Cr(VI) removal

Highlights: • Functional rice husks with abundant amino groups was firstly modified with PDA/PEI for Cr(VI) removal. • Potentiality of monolithic samples for dynamic continuous adsorption. • Expectable higher adsorption capacity than most of reported similar bio-sorbents. • Excellent mechanical stability, reusability and convenient separation. - Abstract: A cost-effective and chemically modified biological adsorbent based on agricultural wasted husks for heavy metal removal was fabricated by coating with Polydopamine–Polyethylenimine via the mussel inspired chemistry. Batch and fixed bed column adsorption experiments were carried out to explore the sorption capacity and potency of industrial application. The batch results indicated that the maximum adsorption capacity reached 42.8 mg/g which is much larger than most adsorbents based on bioresource and agricultural wastes for Cr(VI) removal in aqueous solution simultaneously with excellent recycling performance. In column adsorption experiments, it exhibited high mechanical stability and applied potential. The equilibrium time was 9130 min under the flow rate of 1 ml/min, and reached the equilibrium adsorption capacity of 47.14 mg/g. The breakthrough curves ploted by the data of fixed bed experiments under different flow rates (1 ml/min & 2 ml/min) fitted the Thomas model with R{sup 2} of 0.9510 and 0.9437 respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations

We use ensembles of quantum-based molecular dynamics simulations to predict the chemical reactions that follow radiation-induced excitations of phenyl groups in a model copolymer of polydimethylsiloxane and polydiphenylsiloxane. Our simulations span a wide range of highly porous and condensed phase densities and include both wet and dry conditions. We observe that in the absence of water, excited phenyl groups tend to abstract hydrogen from other methyl or phenyl side groups to produce benzene, with the under-hydrogenated group initiating subsequent intrachain cyclization reactions. These systems also yield minor products of diphenyl moieties formed by the complete abstraction of both phenyl groups from a single polydiphenylsiloxane subunit. In contrast, we find that the presence of water promotes the formation of free benzene and silanol side groups, reduces the likelihood for intrachain cyclization reactions, and completely suppresses the formation of diphenyl species. In addition, we predict that water plays a critical role in chain scission reactions, which indicates a possible synergistic effect between environmental moisture and radiation that could promote alterations of a larger polymer network. These results could have impact in interpreting accelerated aging experiments, where polymer decomposition reactions and network rearrangements are thought to have a significant effect on the ensuing mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Long-range exciton diffusion in molecular non-fullerene acceptors

Abstract The short exciton diffusion length associated with most classical organic semiconductors used in organic photovoltaics (5-20 nm) imposes severe limits on the maximum size of the donor and acceptor domains within the photoactive layer of the cell. Identifying materials that are able to transport excitons over longer distances can help advancing our understanding and lead to solar cells with higher efficiency. Here, we measure the exciton diffusion length in a wide range of nonfullerene acceptor molecules using two different experimental techniques based on photocurrent and ultrafast spectroscopy measurements. The acceptors exhibit balanced ambipolar charge transport and surprisingly long exciton diffusion lengths in the range of 20 to 47 nm. With the aid of quantum-chemical calculations, we are able to rationalize the exciton dynamics and draw basic chemical design rules, particularly on the importance of the end-group substituent on the crystal packing of nonfullerene acceptors.

14 SOLAR ENERGY↗
DOE OSTI2023

The curious case of the structural phase transition in SnSe insights from neutron total scattering

Abstract At elevated temperatures SnSe is reported to undergo a structural transition from the low symmetry orthorhombic GeS-type to a higher symmetry orthorhombic TlI-type. Although increasing symmetry should likewise increase lattice thermal conductivity, many experiments on single crystals and polycrystalline materials indicate that this is not the case. Here we present temperature dependent analysis of time-of-flight (TOF) neutron total scattering data in combination with theoretical modeling to probe the local to long-range evolution of the structure. We report that while SnSe is well characterized on average within the high symmetry space group above the transition, over length scales of a few unit cells SnSe remains better characterized in the low symmetry GeS-type space group. Our finding from robust modeling provides further insight into the curious case of a dynamic order-disorder phase transition in SnSe, a model consistent with the soft-phonon picture of the high thermoelectric power above the phase transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗