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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Effects of surface roughness and absorption on light propagation in graded-profile waveguides

This paper examines the effects of surface roughness and absorption on laser light propagation in graded-profile waveguiding structures. We derive analytical expressions for the scattering and absorption coefficients of guided waves and analyse these coefficients in relation to parameters of the waveguiding structure and the roughness of its boundary. A new approach is proposed to measuring roughness parameters of precision dielectric surfaces. Experimental evidence is presented which supports the main conclusions of the theory. (integraled-optical waweguides)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

Advanced electromagnetic methods for aerospace vehicles

The Advanced Helicopter Electromagnetics (AHE) Industrial Associates Program has fruitfully completed its fourth year. Under the support of the AHE members and the joint effort of the research team, new and significant progress has been achieved in the year. Following the recommendations by the Advisory Task Force, the research effort is placed on more practical helicopter electromagnetic problems, such as HF antennas, composite materials, and antenna efficiencies. In this annual report, the main topics to be addressed include composite materials and antenna technology. The research work on each topic has been driven by the AHE consortium members' interests and needs. The remarkable achievements and progresses in each subject is reported respectively in individual sections of the report. The work in the area of composite materials includes: modeling of low conductivity composite materials by using Green's function approach; guidelines for composite material modeling by using the Green's function approach in the NEC code; development of 3-D volume mesh generator for modeling thick and volumetric dielectrics by using FD-TD method; modeling antenna elements mounted on a composite Comanche tail stabilizer; and antenna pattern control and efficiency estimate for a horn antenna loaded with composite dielectric materials.

Balanis, Constantine A.↗
DOE OSTI2015

Non-absorbable mesoporous silica for the development of protein sequestration therapies

While our understanding of the molecular events leading to disease onset and progression have increased exponentially, our capacity to therapeutically intervene in these events with new chemical diversity has clearly fallen short of that pace. In the quest to readdress this situation, the drug discovery sector is slowly but increasingly exploring sources of alternative chemical matter, such as the ones provided by material science and nanotechnology. While new functional nano-sized materials hold great promise for the future, our lack of understanding of the long term safety implications associated with systemic exposure as well as the unclear regulatory path ahead hamper their present impact in drug development. Paradoxically, the exploitation of novel, functionally active micron-sized, synthetic, non-absorbable chemical matter, for the treatment or prevention of a number of epidemiologically significant conditions remains clearly underexplored. A combination of pre-existing evidence and future potential indicates that micron-sized mesoporous silica materials could be an untapped source of new drug candidates. These are free from both the dreaded high attrition associated with small molecule drug discovery and the uncertainties of nano-size technologies. This, together with the coming of age of synthetic methodologies to control particle size and shape; pore size and geometry; surface chemistry, bioconjugation and formulation, open up exciting possibilities to exploit this novel chemistry-biology therapeutic interface. - Highlights: • The development of functionally active micron-sized particles in medicine is underexplored. • Mesoporous materials offer the advantage of nanostructured particles in the micron size. • Non-absorbable drugs based on such particles for enzyme inhibition are being developed. • Several conditions can be targeted such as obesity, sepsis or celiac disease.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics

We report the interface energetics of decacyclene trianhydride (DTA) monolayers on top of two distinct model surfaces, namely, Au(111) and Ag(111). On the latter, combined valence band photoemission and X-ray absorption measurements that access the occupied and unoccupied molecular orbitals, respectively, reveal that electron transfer from substrate to surface sets in. Moreover, density functional theory calculations confirm our experimental findings and provide an understanding not only of the photoemission and X-ray absorption spectral features of this promising organic semiconductor but also of the fingerprints associated with the interface charge transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Final Report for Grant # DE-FG02-02ER46000 Simulations of Self-Assembly of Tethered Nanoparticle Shape Amphiphiles

Self-assembly of nanoparticle building blocks including nanospheres, nanorods, nanocubes, nano plates, nanoprisms, etc., may provide a promising means for manipulating these building blocks into functional and useful materials. One increasingly popular method for self-assembly involves functionalizing nanoparticles and nanostructured molecules with “tethers” of organic polymers or biomolecules with specific or nonspecific interactions to facilitate their assembly. However, there is little theory and little understanding of the general principles underlying self-assembly in these complex materials. Using computer simulation to elucidate the principles of self-assembly and develop a predictive theoretical framework was the central goal of this project.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1985

Normal modes in an overmoded circular waveguide coated with lossy material

The normal modes in an overmoded waveguide coated with a lossy material are analyzed, particularly for their attenuation properties as a function of coating material, layer thickness, and frequency. When the coating material is not too lossy, the low-order modes are highly attenuated even with a thin layer of coating. This coated guide serves as a mode suppressor of the low-order modes, which can be particularly useful for reducing the radar cross section (RCS) of a cavity structure such as a jet inlet. When the coating material is very lossy, low-order modes fall into two distinct groups: highly and lowly attenuated modes. However, as a/lambda (a = radius of the cylinder; lambda = the free-space wavelength) increases, the separation between these two groups becomes less distinctive. The attenuation constants of most of the low-order modes become small, and decrease as a function of lambda sup 2/a sup 3.

Lee, C. S.↗
NASA NTRS1986

Normal modes in an overmoded circular waveguide coated with lossy material

The normal modes in an overmoded waveguide coated with a lossy material are analyzed, particularly for their attenuation properties as a function of coating material, layer thickness, and frequency. When the coating material is not too lossy, the low-order modes are highly attenuated even with a thin layer of coating. This coated guide serves as a mode suppressor of the low-order modes, which can be particularly useful for reducing the radar cross section of a cavity structure such as a jet engine inlet. When the coating material is very lossy, low-order modes fall into two distinct groups: highly and lowly attenuated modes. However, as a/lambda (a = radius of the cylinder; lambda = the free-space wavelength) increases, the separation between these two groups becomes less distinctive. The attenuation constants of most of the low-order modes become small and decrease as a function of lambda-squared/a-cubed.

Lee, C. S.↗
DOE OSTI2012

Fracture strength and elastic modulus as a function of porosity for hydroxyapatite and other brittle materials Part I

Porous brittle materials are used as filters, catalyst supports, solid oxide fuel cells and biomedical materials. However the literature on the Weibull modulus, m, versus volume fraction porosity, P, is extremely limited despite the importance of m as a gauge of mechanical reliability. In Part I of this study, m is determined for 441 sintered hydroxyapatite (HA) specimens fractured in biaxial flexure for 0.08 P 0.62. In this study, we analyze a combined data set collected from the literature that represents work from a total of 17 different research groups (including the present authors), eight different materials and more than 1560 oxide and non-oxide specimens, the m versus P plot is Ushaped with a wide band of m values for P < 0.1 (Region I) and P > 0.55 (Region III), and a narrower band of m values in the intermediate porosity region of 0.1 < P < 0.55 (Region II). The limited range of m ( 4 < m < 11) in Region II has important implications since Region II includes the P range for the majority of the applications of porous brittle materials. Part II of this study focuses on the P dependence of the mean fracture strength,< f >, and the Young s modulus E for the HA specimens tested in Part I along with literature data for other brittle materials. Both < f > and E are power law functions of the degree of densification, , where = 1 P/PG and PG is the green (unfired) porosity.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach

Here, we implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of density functional theory and the embedded dynamical mean-field theory. We show that in combination with the numerically exact quantum Monte Carlo (MC) impurity solver, the MC noise cancels to a great extend, so that the method can be used very efficiently for structural optimization of correlated electron materials. As an application of the method, we show how strengthening of the fluctuating moment in FeSe superconductor leads to a substantial increase of the anion height, and consequently to a very large effective mass, and also strong orbital differentiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation

The predictive power of density functional theory for materials properties can be improved without increasing the overall computational complexity by extending the generalized gradient approximation (GGA) for electronic exchange and correlation to density functionals depending on the electronic kinetic energy density in addition to the charge density and its gradient, resulting in a meta-GGA. Here, we propose an empirical meta-GGA model that is based both on physical constraints and on experimental and quantum chemistry reference data. Overall, the resulting optimized meta-GGA MCML yields improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions of existing meta-GGA approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Oxygen Release Induced Chemomechanical Breakdown of Layered Cathode Materials

Chemical and mechanical properties interplay on the nanometric scale and collectively govern the functionalities of battery materials. Understanding the relationship between the two can inform the design of battery materials with optimal chemomechanical properties for long-life lithium batteries. Herein, we report a mechanism of nanoscale mechanical breakdown in layered oxide cathode materials, originating from oxygen release at high states of charge under thermal abuse conditions. Here, we observe that the mechanical breakdown of charged Li 1-x Ni 0.4 Mn 0.4 Co 0.2 O 2 materials proceeds via a two-step pathway involving intergranular and intragranular crack formation. Owing to the oxygen release, sporadic phase transformations from the layered structure to the spinel and/or rocksalt structures introduce local stress, which initiates microcracks along grain boundaries and ultimately leads to the detachment of primary particles; i.e., intergranular crack formation. Furthermore, intragranular cracks (pores and exfoliations) form, likely due to the accumulation of oxygen vacancies and continuous phase transformations at the surfaces of primary particles. Finally, finite element modeling confirms our experimental observation that the crack formation is attributable to formation of oxygen vacancies, oxygen release, and phase transformations. This study is designed to directly observe the chemomechanical behavior of layered oxide cathode materials and provides a chemical basis for strengthening primary and secondary particles by stabilizing the oxygen anions in the lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Inhomogeneous disorder Dirac Fermions: from heavy fermion superconductors to graphene (Final Report)

This is the final report on the award designed to foster a partnership between Louisiana State University and Los Alamos National Laboratory (LANL) in conducting fundamental research in support of energy needs. The general focus of the research effort was on developing a better understanding of materials with new functionalities. We investigated two distinct and very promising classes of new materials, which serve as a testing ground for many of the novel phenomena in condensed matter physics: the heavy fermion 115 series, where the interplay of strong interactions between the electrons leads to a rich variety of competing phases and anomalous properties, and newly discovered pnictide superconductors. The former focus was planned; the latter emerged during the collaborative effort with LANL. Our objective was to determine the origin, and to establish a functional effective theory description of the phases in these systems, and transitions between them. We report on the main accomplishments under the award that serves to clarify the nature of superconductivity in both families of materials. In particular, we collaborated with experimentalists to predict and analyze the magnetic field and temperature dependence of the bulk thermodynamic and transport properties and to determine the gap shape in CeCoIn₅ and in Ba(Fe 1-x Co x )₂As₂, investigated the Kondo temperature in the presence of spin-orbit coupling in the conduction band, and provided theoretical guidance for local probes such as scanning tunneling spectroscopy of vortex cores and impurity resonances, and magnetic force microscopy of the superconducting states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

MXenoids: Generalization of MXene-Inspired Covalent Surface Modifications Across Two-Dimensional Materials

The ability to perform versatile covalent surface modifications in two-dimensional (2D) inorganic materials marks a significant advance in the functionalization of this broad family of materials. One particularly successful example of 2D materials with chemically modifiable surfaces are 2D transition metal carbides and nitrides (MXenes). MXenes' strong in-plane metal-carbon bonds and labile surface metal-halide bonds create altogether unprecedented opportunities for versatile postsynthetic modifications and assembling complex materials, including various organic-inorganic hybrids. Here, we demonstrate the general applicability of this surface modification strategy to non-MXene halide-terminated 2D materials, termed MXenoids. These surface modifications enable compositional and electronic structure engineering, introduce chiral hybrid organic-inorganic structures, and photoluminescence ranging from near-IR to blue. This study highlights the avenue of surface chemistry-driven materials design, enhancing the functional capabilities of 2D materials.

Zhou, Chenkun [University of Chicago, IL (United S↗
DOE OSTI2019

Magnetocaloric Effect of Micro- and Nanoparticles of Gd 5 Si 4

We report that materials exhibiting a large magnetocaloric effect (MCE) at or near room temperature are critical for solid-state refrigeration applications. The MCE is described by a change in entropy (ΔS M ) and/or temperature (ΔT ad ) of a material in response to a change in applied magnetic field. Ball milled materials generally exhibit smaller ΔS M values compared to bulk; however, milling broadens the effect, potentially increasing the relative cooling power (RCP). The as-cast Gd 5 Si 4 is an attractive option due to its magnetic transition at 340 K and associated MCE. Investigation of effect of particles size and transition temperature in the binary material, Gd 5 Si 4 , can lead to development of functionally graded bulk material with higher MCE and RCP than the traditional bulk materials. A two-step ball-milling process, in which coarse powder of Gd 5 Si 4 was first milled with poly(ethylene glycol) followed by milling in heptane was used to produce fine particles of Gd 5 Si 4 that showed a broad distribution in particle size. Magnetic measurement on the milled sample obtained after washing with water show a decrease in Curie temperature and significant broadening of the magnetic transition. Compared to bulk Gd 5 Si 4 , the maximum MCE of the milled samples is also reduced and shifted down by close to 30 K, but the MCE remains substantial over a broader temperature range. Lastly, the RCP of both milled samples increased 75% from the bulk material.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Unexpected Consequences of Block Polydispersity on the Self-Assembly of ABA Triblock Copolymers

Controlled/'living' polymerizations and tandem polymerization methodologies offer enticing opportunities to enchain a wide variety of monomers into new, functional block copolymer materials with unusual physical properties. However, the use of these synthetic methods often introduces nontrivial molecular weight polydispersities, a type of chain length heterogeneity, into one or more of the copolymer blocks. While the self-assembly behavior of monodisperse AB diblock and ABA triblock copolymers is both experimentally and theoretically well understood, the effects of broadening the copolymer molecular weight distribution on block copolymer phase behavior are less well-explored. We report the melt-phase self-assembly behavior of SBS triblock copolymers (S = poly(styrene) and B = poly(1,4-butadiene)) comprised of a broad polydispersity B block (M{sub w}/M{sub n} = 1.73-2.00) flanked by relatively narrow dispersity S blocks (M{sub w}/M{sub n} = 1.09-1.36), in order to identify the effects of chain length heterogeneity on block copolymer self-assembly. Based on synchrotron small-angle X-ray scattering and transmission electron microscopy analyses of seventeen SBS triblock copolymers with poly(1,4-butadiene) volume fractions 0.27 {le} f{sub B} {le} 0.82, we demonstrate that polydisperse SBS triblock copolymers self-assemble into periodic structures with unexpectedly enhanced stabilities that greatly exceed those of equivalent monodisperse copolymers. The unprecedented stabilities of these polydisperse microphase separated melts are discussed in the context of a complete morphology diagram for this system, which demonstrates that narrow dispersity copolymers are not required for periodic nanoscale assembly.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inverse design of two-dimensional materials with invertible neural networks

The ability to readily design novel materials with chosen functional properties on-demand represents a next frontier in materials discovery. However, thoroughly and efficiently sampling the entire design space in a computationally tractable manner remains a highly challenging task. To tackle this problem, we propose an inverse design framework (MatDesINNe) utilizing invertible neural networks which can map both forward and reverse processes between the design space and target property. This approach can be used to generate materials candidates for a designated property, thereby satisfying the highly sought-after goal of inverse design. We then apply this framework to the task of band gap engineering in two-dimensional materials, starting with MoS 2 . Within the design space encompassing six degrees of freedom in applied tensile, compressive and shear strain plus an external electric field, we show the framework can generate novel, high fidelity, and diverse candidates with near-chemical accuracy. We extend this generative capability further to provide insights regarding metal-insulator transition in MoS 2 which are important for memristive neuromorphic applications, among others. This approach is general and can be directly extended to other materials and their corresponding design spaces and target properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery

Abstract Material properties share an intrinsic relationship with their structural attributes, making inverse design approaches crucial for discovering new materials with desired functionalities. Reinforcement Learning (RL) approaches are emerging as powerful inverse design tools, often functioning in discrete action spaces. This constrains their application in materials design problems, which involve continuous search spaces. Here, we introduce an RL-based framework CASTING (Continuous Action Space Tree Search for inverse design), that employs a decision tree-based Monte Carlo Tree Search (MCTS) algorithm with continuous space adaptation through modified policies and sampling. Using representative examples like Silver (Ag) for metals, Carbon (C) for covalent systems, and multicomponent systems such as graphane, boron nitride, and complex correlated oxides, we showcase its accuracy, convergence speed, and scalability in materials discovery and design. Furthermore, with the inverse design of super-hard Carbon phases, we demonstrate CASTING’s utility in discovering metastable phases tailored to user-defined target properties and preferences.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Direct Air Capture Case Studies: Sorbent System

This report serves as an independent assessment of the performance and cost of a generic sorbent-based direct air capture (DAC) system. The sorbent considered is not reflective of any one material type or functionalization approach; rather, it represents an approximate average of reported material performance in the literature. The system configuration represents what was judged to be the most reasonable configuration if these systems were to be deployed in the near term.

42 ENGINEERING↗