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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Dynamic Modeling Strategy for Flow Regime Transition in Gas-Liquid Two-Phase Flows

In modeling gas-liquid two-phase flows, the concept of flow regimes has been widely used to characterize the global interfacial structure of the flows. Nearly all constitutive relations that provide closures to the interfacial transfers in two-phase flow models, such as the two-fluid model, are flow regime dependent. Current nuclear reactor safety analysis codes, such as RELAP5, classify flow regimes using flow regime maps or transition criteria that were developed for steady-state, fully-developed flows. As twophase flows are dynamic in nature, it is important to model the flow regime transitions dynamically to more accurately predict the two-phase flows. The present work aims to develop a dynamic modeling strategy to determine flow regimes in gas-liquid two-phase flows through introduction of interfacial area transport equations (IATEs) within the framework of a two-fluid model. The IATE is a transport equation that models the interfacial area concentration by considering the creation of the interfacial area, fluid particle (bubble or liquid droplet) disintegration, boiling and evaporation, and the destruction of the interfacial area, fluid particle coalescence and condensation. For flow regimes beyond bubbly flows, a two-group IATE has been proposed, in which bubbles are divided into two groups based on their size and shapes, namely group-1 and group-2 bubbles. A preliminary approach to dynamically identify the flow regimes is discussed, in which discriminator s are based on the predicted information, such as the void fraction and interfacial area concentration. The flow regime predicted with this method shows good agreement with the experimental observations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

RF Gap Transformation in PARMILA

The PARMILA (Phase And Radial Motion in Ion Linear Accelerators) code is used to design ion linacs and simulate the beam dynamics therein. The original code was developed in the 1960’s and later the Los Alamos Accelerator Code Group developed a PC version that has been used worldwide. Recently, in an effort to modernize the code and use it as the basis for a high-performance beam dynamics simulator with the LANSCE linac, the details of the code have come under additional scrutiny. PARMILA is a “z code” that uses various transformations to approximately represent the effect of the beam line element on the beam. In the case of the RF gap, it treats the particle dynamics inside the gap as a combination of drift + kick at the mid-plane + drift. Recently, we uncovered an undocumented keyword “off-exact” in PARMILA that enables the code to use the full modified-Bessel functions instead of low-order approximations in the RF gap transformation. This change improved the accuracy of the transformation for off-axis particles. However, a discrepancy between the analytical formula and the code was found for the transformation of the transverse coordinates. The purpose of this tech note is to document the derivation of the gap transformation and the related DTL cell length calculation used in the PARMILA code.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Bond-dependent anisotropy and magnon decay in cobalt-based Kitaev triangular antiferromagnet

Following tremendous success of the graphene-derived fundamental and applied research, the magnetic van der Waals materials that can be cleaved into monolayer two-dimensional atomic crystals have emerged as a new platform in the studies of low-dimensional physics and in the design of artificial heterostructures with novel properties. Because of that, the family of dihalides and trihalides of the 3d transition group receive a strong renewed interest. Together with our experimental collaborators, we have investigated the novel dynamical properties of one of such promising material CoI 2 , and demonstrated that spin excitations in it are prone to substantial breakdown and complex level repulsion, the important quantum effects whose theoretical understanding has been significantly advanced by our group in the last two decades. Both phenomena are dramatically revealed by experiments and verified by the theory in our joint study, published in Nature Physics. Altogether, our results pave the way toward a new research direction for the magnetic van der Waals materials.

36 MATERIALS SCIENCE↗
NASA NTRS2002

ISS Material Science Research Rack HWIL Interface Simulation

In this paper, the first Material Science Research Rack (MSRR-1) hardware-in-the-loop (HWIL) interface simulation is described. Dynamic Concepts developed this HWIL simulation system with funding and management provided by the Flight Software group (ED14) of NASA-MSFC's Avionics Department. The HWIL system has been used both as a flight software development environment and as a software qualification tool. To fulfill these roles, the HWIL simulator accurately models the system dynamics of many MSRR-1 subsystems and emulates most of the internal interface signals. The modeled subsystems include the Experiment Modules, the Thermal Environment Control System, the Vacuum Access System, the Solid State Power Controller Module, and the Active Rack Isolation Systems. The emulated signals reside on three separate MIL-STD-1553B digital communication buses, the ISS Medium Rate Data Link, and several analog controller and sensor signals. To enhance the range of testing, it was necessary to simulate several off-nominal conditions that may occur in the interfacing subsystems.

Williams, Philip J.↗
DOE OSTI2014

The role of histone tails in the nucleosome: A computational study

Histone tails play an important role in gene transcription and expression. We present here a systematic computational study of the role of histone tails in the nucleosome, using replica exchange molecular dynamics simulations with an implicit solvent model and different well-established force fields. We performed simulations for all four histone tails, H4, H3, H2A, and H2B, isolated and with inclusion of the nucleosome. The results confirm predictions of previous theoretical studies for the secondary structure of the isolated tails but show a strong dependence on the force field used. In the presence of the entire nucleosome for all force fields, the secondary structure of the histone tails is destabilized. Specific contacts are found between charged lysine and arginine residues and DNA phosphate groups and other binding sites in the minor and major DNA grooves. Using cluster analysis, we found a single dominant configuration of binding to DNA for the H4 and H2A histone tails, whereas H3 and H2B show multiple binding configurations with an equal probability. The leading stabilizing contribution for those binding configurations is the attractive interaction between the positively charged lysine and arginine residues and the negatively charged phosphate groups, and thus the resulting charge neutralization. Lastly, we present results of molecular dynamics simulations in explicit solvent to confirm our conclusions. Results from both implicit and explicit solvent models show that large portions of the histone tails are not bound to DNA, supporting the complex role of these tails in gene transcription and expression and making them possible candidates for binding sites of transcription factors, enzymes, and other proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

An (adjustable RN)-based multi-OLT PON and the dynamic programming algorithm for downstream channel

In this paper, a multiple optical line terminal (OLT) passive optical network (PON) and the dynamic programming algorithm for downstream channel is proposed. By wavelength-selectable module, the adjustable remote node (RN) is constructed. By this adjustable RN, a simple and efficient multi-OLT PON is designed. By the way of first-plan and then-load, optical network unit (ONU) groups are established in order to realize the fast loading of ONUs. Specially, by introducing dynamic programming algorithm, the wavelength bandwidth utilization is maximized. Finally, by the simulation and analysis, the effectiveness of the proposed scheme is demonstrated.

42 ENGINEERING↗
DOE OSTI2013

Charge Excitations in Two-Leg Ladders: A tDMRG Approach

Abstract We study the dynamics of holon doublon pairs in two-leg Hubbard ladders with the time-dependent Density Matrix Renormalization-Group approach. Benchmark results show that the Krylov algorithm is well suited to calculate the time dependence of observables in these systems. Furthermore, we show that the dynamics of the holon doublon depend strongly on the coupling asymmetry within the ladder, indicating that the ladder geometry plays a role in the decay of these elementary charge excitations.

Dias da Silva, Luis↗
DOE OSTI2019

Incorporating rhizosphere interactions and soil physical properties into a soil carbon degradation model through experimenting across ecotypes (Final Report)

Soil properties and biological communities contribute to carbon loss and gain, which vary significantly by ecosystem, but current carbon cycling models fail to incorporate interactions among these groups. We experimentally manipulated and modeled how mycorrhizal fungi and roots alter carbon dynamics in temperate, tropical, and boreal forests (see Jiang et al. 2017, Moore et al. 2015a, 2015b, in review, Zak et al. 2019, Rewcastle et al. in review). To date, we find that the influence of fungi on carbon dynamics varies by the nutrient constraints of that ecosystem. For example, in temperate forests mycorrhizal fungi compete with the free-living community to reduce carbon degradation - a pattern not seen in a boreal forest. We established a site in Costa Rica to explore the impact of fungi and roots on tropical forest carbon cycling and again found that the results were context dependent. Building on this, I held a workshop with soil carbon modelers and soil ecologists to explore how experiments and models predict carbon dynamics. We conducted a meta-analysis and ran model simulation with 5 soil carbon models. Surprisingly, we found that the spread in the models and experiments were similar - they predicted responses equally well (Sulman et al. 2018). However, the area we seemed to know little about and that produced the most spread in the models, and thus the underlying model assumptions, was the response of protected and unprotected carbon pools. These seem like exciting areas to follow-up on in the future. In addition, data from these experiments spurred numerous other studies across ecosystems and with a variety of modeling groups focusing on how plant-soil interactions alter carbon and nutrient cycling. For example, Classen wrote an Ecological Society of America invited centennial review paper on this topic in 2015. Our group hosted several workshops that resulted in the Sulman et al. (2018) paper in Biogeoscience and Classen recently attended a workshop at the University of Michigan on mycorrhizal influence on the carbon cycle that resulted in another thought piece (Zak et al. 2019) in New Phytologist and she has an invited review paper at Functional Ecology (Bennett & Classen in review) on this topic. Overall, there were >25 papers published on this topic over the grant period with 15 more papers in revision/review that were related to this project – we have at least two more papers in preparation. We trained >27 students and postdocs and participated in numerous talks, workshops, and community events promoting the importance of soils, soil diversity, and global change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Representations of relativistic particles of arbitrary spin in Poincaré, Lorentz, and Euclidean covariant formulations of relativistic quantum mechanics

Background: Relativistic treatments of quantum mechanical systems are important for understanding hadronic structure and dynamics at subnucleon scales. Relativistic invariance of a quantum system means that there is an underlying unitary representation of the Poincaré group. This is equivalent to the requirement that the quantum observables (probabilities, expectation values, and ensemble averages) for equivalent measurements performed in different inertial reference frames are identical. Different representations are used in practice, including Poincaré covariant forms of dynamics, representations based on Lorentz covariant wave functions, Euclidean covariant representations, and representations generated by Lorentz covariant fields. Purpose: The purpose of this work is to illustrate the relation between the different equivalent representations of states in relativistic quantum mechanics. Method: The starting point is a description of a particle of mass m and spin j using irreducible representations of the Poincaré group. Since any unitary representation of the Poincaré group can be decomposed into a direct integral of irreducible representations, these are the basic building blocks of any relativistically invariant quantum theory. The equivalence is established by constructing equivalent Lorentz covariant irreducible representations from Poincaré covariant irreducible representations and constructing equivalent Euclidean covariant irreducible representations from Lorentz covariant irreducible representations. Results: Equivalent descriptions for positive mass representations of arbitrary spin are presented in each of these frameworks. Dynamical realizations of the different representations are briefly discussed. Conclusion: Poincaré covariant, Lorentz covariant, and Euclidean covariant realizations of relativistic dynamics are shown to be equivalent by explicitly relating the positive-mass positive-energy irreducible representations of the Poincaré group that appear in the direct integral.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Molecular Design of Functional Polymers for Silica Scale Inhibition

Silica polymerization, which involves the condensation reaction of silicic acid, is a fundamental process with wide-ranging implications in biological systems, material synthesis, and scale formation. The formation of a silica-based scale poses significant technological challenges to energy-efficient operations in various industrial processes, including heat exchangers and water treatment membranes. Despite the common strategy of applying functional polymers for inhibiting silica polymerization, the underlying mechanisms of inhibition remain elusive. In this study, we synthesized a series of nitrogen-containing polymers as silica inhibitors and elucidated the role of their molecular structures in stabilizing silicic acids. Polymers with both charged amine and uncharged amide groups in their backbones exhibit superior inhibition performance, retaining up to 430 ppm of reactive silica intact for 8 h under neutral pH conditions. In contrast, monomers of these amine/amide-containing polymers as well as polymers containing only amine or amide functionalities present insignificant inhibition. Molecular dynamics simulations reveal strong binding between the deprotonated silicic acid and a polymer when the amine groups in the polymer are protonated. Notably, an extended chain conformation of the polymer is crucial to prevent proximity between the interacting monomeric silica species, thereby facilitating effective silica inhibition. Furthermore, the hydrophobic nature of alkyl segments in polymer chains disrupts the hydration shell around the polymer, resulting in enhanced binding with ionized silicic acid precursors compared to monomers. Finally, our findings provide novel mechanistic insights into the stabilization of silicic acids with functional polymers, highlighting the molecular design principles of effective inhibitors for silica polymerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Linked-List-Based Multibody Dynamics (MBDyn) Engine

This new release of MBDyn is a software engine that calculates the dynamics states of kinematic, rigid, or flexible multibody systems. An MBDyn multibody system may consist of multiple groups of articulated chains, trees, or closed-loop topologies. Transient topologies are handled through conservation of energy and momentum. The solution for rigid-body systems is exact, and several configurable levels of nonlinear term fidelity are available for flexible dynamics systems. The algorithms have been optimized for efficiency and can be used for both non-real-time (NRT) and real-time (RT) simulations. Interfaces are currently compatible with NASA's Trick Simulation Environment. This new release represents a significant advance in capability and ease of use. The two most significant new additions are an application programming interface (API) that clarifies and simplifies use of MBDyn, and a link-list infrastructure that allows a single MBDyn instance to propagate an arbitrary number of interacting groups of multibody top ologies. MBDyn calculates state and state derivative vectors for integration using an external integration routine. A Trickcompatible interface is provided for initialization, data logging, integration, and input/output.

MacLean, John↗
DOE OSTI2017

Mineral properties, microbes, transport, and plant-input profiles control vertical distribution and age of soil carbon stocks

The role of organo-mineral interactions, microbial dynamics, and vertical plant input profiles are hypothesized to be important in controlling soil organic matter (SOM) stocks and dynamics. In this paper, to test this hypothesis, we enhanced and applied a model (Biotic and Abiotic Model of SOM – BAMS1) that represents microbial dynamics and organo-mineral interactions integrated with a multiphase reactive transport solver for variably saturated porous media. The model represents aqueous chemistry, aqueous advection and diffusion, gaseous diffusion, sorption processes, bacterial and fungal activity, and archetypal monomer- and polymer-carbon substrate groups, including dead cell wall material. This model structure is fundamentally different, and produces different SOM dynamics, than the pseudo-first order relationships that are used in most site- and global-scale terrestrial SOM models. We simulated two grasslands, a seven-site chronosequence (~3.9–240 Ky) in Northern California, and a Russian Chernozem site where soils were sampled 100 years apart. We calibrated the model's vertically-resolved soil bulk specific surface area (SBSSA) using observed bulk SOM content, and then tested the model against observed Δ 14 C profiles. The modeled microbial processes, organo-mineral interactions, and vertical aqueous transport produced realistic vertically-resolved predictions of bulk SOM content, Δ 14 C values of SOM, lignin content, and fungi-to-aerobic bacteria biomass ratios. Using sensitivity analyses, we found that vertical carbon input profiles were important controls over the Δ 14 C depth distribution. Shallower carbon input profiles lead to older carbon at depth. In addition, the SBSSA was the dominant control over the magnitude and vertical distribution of SOM stocks. Finally, the findings of this study demonstrate the value of explicitly incorporating microbial activity, sorption, and vertical transport into land models to predict SOM dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Stability of push–pull small molecule donors for organic photovoltaics: spectroscopic degradation of acceptor endcaps on benzo[1,2- b :4,5- b ′]dithiophene cores

High efficiency organic photovoltaic devices have relied on the development of new donor and acceptor materials to optimize opto-electronic properties, promote free carrier generation, and suppress recombination losses. With single junction efficiencies exceeding 15%, materials development must now target long-term stability. This work focuses on the photobleaching dynamics and degradation chemistries of a class of small molecule donors inspired by benzodithiophene terthiophene cores (BDT-3T) with rhodanine endcaps, which have demonstrated 9% efficiency in single junction devices and >11% in ternary cells. Density functional theory was used to design three additional molecules with similar synthetic pathways and opto-electronic properties by simply changing the electron accepting endcap to benzothiazoleacetonitrile, pyrazolone, or barbituric acid functional groups. This new class of semiconductors with equivalent redox properties enables systematic investigation into photobleaching dynamics under white light illumination in air. Degradation chemistries are assessed via unique spectroscopic signatures for the BDT-3T cores and the endcaps using photoelectron spectroscopies. We show that the pyrazolone undergoes significant degradation due to ring opening, resulting in complete bleaching of the chromophore. The barbituric and rhodanine endcap molecules have moderate stability, while the benzothiazoleacetonitrile group produces the most stable chromophore despite undergoing some oxidative degradation. Collectively, our results suggest the following: (i) degradation is not just dependent on redox properties; (ii) core group stability is not independent of the endcap choice; and (iii) future design of high efficiency materials must consider both photo and chemical stability of the molecule as a whole, not just individual donor or acceptor building blocks.

14 SOLAR ENERGY↗
DOE OSTI2015

Point-group sensitive orientation mapping of non-centrosymmetric crystals

We demonstrate polarity-sensitive orientation mapping of non-centrosymmetric phases by Electron Backscatter Diffraction (EBSD). The method overcomes the restrictions of kinematic orientation determination by EBSD, which is limited to the centro-symmetric Laue-groups according to Friedel's rule. Using polycrystalline GaP as an example, we apply a quantitative pattern matching approach based on simulations using the dynamical theory of electron diffraction. This procedure results in a distinct assignment of the local orientation according to the non-centrosymmetric point group of the crystal structure under investigation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Theory of ultra-relativistic heavy-ion collisions (Final Report)

In the course of this project the Ohio State University group led by the PI, Professor Ulrich Heinz, developed a comprehensive theoretical picture of the dynamical evolution of ultra-relativistic heavy-ion collisions and of the numerous experimental observables that can be used to diagnose the evolving and short-lived hot and dense fireball created in such collisions. Starting from a qualitative understanding of the main features based on earlier research during the last decade of the twentieth century on collisions at lower energies, the group exploited newly developed theoretical tools and the stream of new high-quality data from the Relativistic Heavy Ion Collider at Brookhaven National Laboratory (which started operations in the summer of the year 2000) to arrive at an increasingly quantitative description of the experimentally observed phenomena.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Anti-polyelectrolyte and polyelectrolyte effects on conformations of polyzwitterionic chains in dilute aqueous solutions

Abstract Polyzwitterions (PZs) are considered as model synthetic analogs of intrinsically disordered proteins. Based on this analogy, PZs in dilute aqueous solutions are expected to attain either globular (i.e. molten, compact) or random coil conformations. Addition of salt is expected to open these conformations. To the best of our knowledge, these hypotheses about conformations of PZs have never been verified. In this study, we test these hypotheses by studying effects of added salt [potassium bromide (KBr)] on gyration and hydrodynamic radii of poly(sulfobetaine methacrylate) in dilute aqueous solutions using dynamic light scattering and small-angle X-ray scattering, respectively. Effects of zwitteration are revealed by direct comparisons of the PZs with the polymers of the same backbone but containing (1) no explicit charges on side groups such as poly(2-dimethylaminoethyl methacrylate)s and (2) explicit cationic side groups with tertiary amino bromide pendants. Zeta-potential measurements, transmission electron microscopy, and ab initio molecular dynamics simulations reveal that the PZs acquire net positive charge in near salt-free conditions due to protonation but retain coiled conformations. Added KBr leads to nonmonotonic changes exhibiting an increase followed by a decrease in radius of gyration (and hydrodynamic radius), which are called antipolyelectrolyte and polyelectrolyte effects, respectively. Charge regulation and screening of charge–charge interactions are discussed in relation to the antipolyelectrolyte and polyelectrolyte effects, respectively, which highlight the importance of salt in affecting net charge and conformations of PZs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Photooxidation of Polyolefins to Produce Materials with In-Chain Ketones and Improved Materials Properties

Herein, we report a selective photooxidation of commodity postconsumer polyolefins to produce polymers with in-chain ketones. The reaction does not involve the use of catalyst, metals, or expensive oxidants, and selectively introduces ketone functional groups. Under mild and operationally simple conditions, yields up to 1.23 mol % of in-chain ketones were achieved. Installation of in-chain ketones resulted in materials with improved adhesion of the materials and miscibility of mixed plastics relative to the unfunctionalized plastics. The introduction of ketone groups into the polymer backbone allows these materials to react with diamines, forming dynamic covalent polyolefin networks. This strategy allows for the upcycling of mixed plastic waste into reprocessable materials with enhanced performance properties compared to polyolefin blends. Mechanistic studies support the involvement of photoexcited nitroaromatics in consecutive hydrogen and oxygen atom transfer reactions.

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

Nonperturbative renormalization of scalar quantum electrodynamics in d=3

For scalar quantum electrodynamics on a three-dimensional toroidal lattice with a fine lattice spacing, we consider the renormalization problem of choosing counter terms depending on the lattice spacing, so that the theory stays finite as the spacing goes to zero. We employ a renormalization group method which analyzes the flow of the mass and the vacuum energy as a problem in discrete dynamical systems. The main result is that counter terms can be chosen so that at the end of the iteration these quantities take preassigned values. No use is made of perturbation theory. The renormalization group transformations are defined with bounded fields, an approximation which can be justified in Balaban’s approach to the renormalization group.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗