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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Organic nanoparticles with tunable size and rigidity by hyperbranching and cross-linking using microemulsion ATRP

Unlike inorganic nanoparticles, organic nanoparticles (oNPs) offer the advantage of “interior tailorability,” thereby enabling the controlled variation of physicochemical characteristics and functionalities, for example, by incorporation of diverse functional small molecules. In this study, a unique inimer-based microemulsion approach is presented to realize oNPs with enhanced control of chemical and mechanical properties by deliberate variation of the degree of hyperbranching or cross-linking. The use of anionic cosurfactants led to oNPs with superior uniformity. Benefitting from the high initiator concentration from inimer and preserved chain-end functionality during atom transfer radical polymerization (ATRP), the capability of oNPs as a multifunctional macroinitiator for the subsequent surface-initiated ATRP was demonstrated. This facilitated the synthesis of densely tethered poly(methyl methacrylate) brush oNPs. Detailed analysis revealed that exceptionally high grafting densities (~1 nm −2 ) were attributable to multilayer surface grafting from oNPs due to the hyperbranched macromolecular architecture. The ability to control functional attributes along with elastic properties renders this “bottom-up” synthetic strategy of macroinitiator-type oNPs a unique platform for realizing functional materials with a broad spectrum of applications.

ATRP↗
DOE OSTI2020

Electronic structure and thermoelectric properties of CoAsSb with post-DFT approaches

Here, we study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid functionals, selfconsistent linearized quasiparticle GW method (LQSGW), and LQSGW with simplified vertex corrections. By equating the bandgaps of each method from a rigid shift of the bands, we evaluate the contributions made to thermoelectric properties beyond the bandgap. In doing so, we evaluate the efficacy of a commonpractice: a rigid shift applied to less-costly electronic structure methods in order to gain some accuracy of the more-costly methods. We find that while the shift made the Seebeck coefficients much closer to one another than from the original electronic structures, there remain differences in the Goldsmid-Sharp (thermoelectric) bandgap between the methods and from the intended electronic bandgap. Additionally, some lasting differences in temperature dependence remain between the methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Stiffness of frictional contact of dissimilar elastic solids

The classic Sneddon relationship between the normal contact stiffness and the contact size is valid for axisymmetric, frictionless contact, in which the two contacting solids are approximated by elastic half-spaces. Deviation from this result critically affects the accuracy of the load and displacement sensing nanoindentation techniques. This study gives a thorough numerical and analytical investigation of corrections needed to the Sneddon solution when finite Coulomb friction exists between an elastic half-space and a flat-ended rigid punch with circular or noncircular shape. Because of linearity of the Coulomb friction, the correction factor is found to be a function of the friction coefficient, Poisson's ratio, and the contact shape, but independent of the contact size. Two issues are of primary concern in the finite element simulations – adequacy of the mesh near the contact edge and the friction implementation methodology. Although the stick or slip zone sizes are quite different from the penalty or Lagrangian methods, the calculated contact stiffnesses are almost the same and may be considerably larger than those in Sneddon's solution. For circular punch contact, the numerical solutions agree remarkably well with a previous analytical solution. For non-circular punch contact, the results can be represented using the equivalence between the contact problem and bi-material fracture mechanics. Finally, the correction factor is found to be a product of that for the circular contact and a multiplicative factor that depends only on the shape of the punch but not on the friction coefficient or Poisson's ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Role of side-chain length on gas transport of CO 2 /CH 4 mixtures in polymers with side-chain porosity

Polymers of intrinsic microporosity (PIMs) are traditionally formed from ladder backbones, but recent synthetic advances have allowed for the formation of non-traditional PIMs using a poly(ladder) motif, whereby rigid PIM-like sidechains are appended onto more flexible backbones. The effect of side-chain length on free volume and gas transport properties was recently evaluated for a methoxy-functionalized poly(ladder) (OMe-ROMP). In this study, we elaborate on the role of side-chain length and its influence on mixed-gas performance and plasticization stability for OMe-ROMP. Pure-gas sorption results are also reported, including hysteresis effects from CO 2 conditioning. Taken together, this study reveals the role of side-chain length on gas sorption, diffusion, and plasticization for CO 2 /CH 4 separations. Finally, we conclude that the length of a rigid side chain in the poly(ladder) motif is a valuable structural parameter to control sorption, diffusion, and stability towards plasticization for gas separation membrane materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

New Examples of Integrable Systems with Dissipation on the Tangent Bundles of Multidimensional Spheres

In many problems of multidimensional dynamics, systems appear whose state spaces are spheres of finite dimension. Clearly, phase spaces of such systems are tangent bundles of these spheres. In this paper, we examine nonconservative force fields in the dynamics of a multidimensional rigid body in which the system possesses a complete set of first integrals that can be expressed as finite combinations of elementary transcendental functions. We consider the case where the moment of nonconservative forces depends on the tensor of angular velocity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction

Metal phosphide-containing materials have emerged as a potential candidate of non-precious metal-based catalysts for alkaline oxygen evolution reaction (OER). While it is known that metal phosphide undergoes structural evolution, considerable debate persists regarding the effects of dynamics on the surface activation and morphological stability of the catalysts. In this study, we synthesize NiP x -FeO x core-shell nanocatalysts with an amorphous NiP x core designed for enhanced OER activity. Using ex-situ X-ray absorption spectroscopy, we elucidate the local structural changes as a function of cyclic voltammetry cycles. Our studies suggest that the presence of corner-sharing octahedra in the FeO x shell improves structural rigidity through interlayer cross-linking, thereby inhibiting the diffusion of OH - /H 2 O. Thus, the FeO x shell preserves the amorphous NiP x core from rapid oxidation to Ni 3 (PO 4 ) 2 and Ni(OH) 2 . On the other hand, the incorporation of Ni from the core into the FeO x shell facilitates absorption of hydroxide ions for OER. As a result, the Ni/Fe(OH) x at the surface oxidizes to the active γ-(oxy)hydroxide phase under the applied potentials, promoting OER. This intriguing synergistic behavior holds significance as such synthetic route involving the FeO x shell can be extended to other systems, enabling manipulation of surface adsorption and diffusion of hydroxide ions. These findings also demonstrate that nanomaterials with core-shell morphology can be tuned to leverage the strength of each metallic component for improved electrochemical activities.

25 ENERGY STORAGE↗
DOE OSTI2018

Structure–Property Relations in Multiferroic [(CH 3 ) 2 NH 2 ]M(HCOO) 3 (M = Mn, Co, Ni)

In this paper, we bring together magnetization, infrared spectroscopy, and lattice dynamics calculations to uncover the magnetic field-temperature (B-T) phase diagrams and vibrational properties of the [(CH 3 ) 2 NH 2 ]M(HCOO) 3 (M = Mn 2+ , Co 2+ , Ni 2+ ) family of multiferroics. While the magnetically driven transition to the fully saturated state in [(CH 3 ) 2 NH 2 ]Mn(HCOO) 3 takes place at 15.3 T, substitution with Ni or Co drives the critical fields up toward 100 T, an unexpectedly high energy scale for these compounds. Analysis of the infrared spectrum of the Mn and Ni compounds across T C reveals doublet splitting of the formate bending mode which functions as an order parameter of the ferroelectric transition. By contrast, [(CH 3 ) 2 NH 2 ]Co(HCOO) 3 reveals a surprising framework rigidity across the order-disorder transition due to modest distortions around the Co 2+ centers. The transition to the ferroelectric state is thus driven by the dimethylammonium cation freezing and the resulting hydrogen bonding. Under applied field, the Mn (and most likely, the Ni) compounds engage the formate bending mode to facilitate the transition to their fully saturated magnetic states, whereas the Co complex adopts a different mechanism involving formate stretching distortions to lower the overall magnetic energy. Finally, similar structure–property relations involving substitution of transition-metal centers and control of the flexible molecular architecture are likely to exist in other molecule-based multiferroics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Lifshitz Transition and Band Structure Evolution in Alkali Metal Intercalated 1T′-MoTe 2

In van der Waals materials, coupling between adjacent layers is weak, and consequently interlayer interactions are weakly screened. This opens the possibility to profoundly modify the electronic structure, e.g., by applying electric fields or with adsorbates. Here, in this study, we show for the case of the topologically trivial semimetal 1T′-MoTe 2 that potassium dosing at room temperature significantly transforms its band structure. With a combination of angle-resolved photoemission spectroscopy, scanning tunneling microscopy, X-ray photoemission spectroscopy, and density functional theory we show that (i) for small concentrations of K, 1T′-MoTe 2 undergoes a Lifshitz transition with the electronic structure shifting rigidly, and (ii) for larger K concentrations 1T′-MoTe 2 undergoes significant band structure transformation. Our results demonstrate that the origin of this electronic structure change stems from alkali metal intercalation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Adsorbate doping of MoS 2 and WSe 2 : the influence of Na and Co

Here, we have investigated the influence of metal adsorbates (sodium and cobalt) on the occupied and unoccupied electronic structure of MoS 2 (0 0 0 1) and WSe 2 (0 0 0 1), through a combination of both photoemission and inverse photoemission. The electronic structure is rigidly shifted in both the WSe 2 and MoS 2 systems, with either Na or Co adsorption, generally as predicted by accompanying density functional theory based calculations. Na adsorption is found to behave as an electron donor (n-type) in MoS 2 , while Co adsorption acts as an electron acceptor (p-type) in WSe 2 . The n-type transition metal dichalcogenide (MoS 2 ) is easily doped more n-type with Na deposition while the p-type transition metal dichalcogenide (WSe 2 ) is easily doped more p-type with Co deposition. The binding energy shifts have some correlation with the work function differences between the metallic adlayer and the transition metal dichalcogenide substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

SEED: Semantic Energy Exploration and Discovery

The Bioenergy Knowledge Discovery Framework (KDF) hosts a vast repository of specialized data, yet traditional keyword-based search methods often struggle to provide direct answers, requiring significant domain expertise and manual effort to filter through raw documents. To overcome these barriers, this software introduces a semantic search engine that enables both specialists and non-specialists to query the KDF using natural language. By shifting from rigid keyword matching to intent-based retrieval, the tool automatically identifies and ranks the most relevant sources within the database. The system functions by processing natural language queries to extract the most pertinent information, delivering an AI-generated plain-language summary alongside exact supporting quotes from retrieved documents. This integrated approach provides users with immediate, evidence-based answers while eliminating the need for exhaustive manual review. By surfacing direct insights and contextual evidence, the software enhances the usability of existing KDF resources and democratizes access to complex bioenergy data. Ultimately, this semantic search solution accelerates the discovery process and supports faster, more informed decision-making across the bioenergy sector.

Pan, Meiyu (Melrose) [Oak Ridge National Laborator↗
DOE OSTI2022

A Novel Process for Converting Coal to High-Value Polyurethane Products

Battelle has demonstrated a patented process for making high-value, polyurethane (PU) foam from coal, based on preparing liquefied coal via direct liquefaction, converting it to polyols as an intermediate via ozonation, and then making PU foams from these polyols. This process represents a breakthrough in innovative utilization of U.S. coals, and is applicable to bituminous as well as sub-bituminous coals. The resulting PU foam products are projected to have an extremely high value (i.e., over $\$5,000$ /ton), with nearly 100% of carbon utilization from coalderived liquid feedstock, and 31.5% to 43.5% of the carbon in the PU foam polyol product being bio-based. The targeted products represent an extremely large (i.e., over $80 billion/year), existing PU foam market, which could expand into making coatings and adhesives. The process can further help reduce petroleum imports, while improving the economics of PU foam production. This work was completed with funding from the National Energy Technology Laboratory (NETL), with cost share from the State of Ohio’s Ohio Development Services Agency (ODSA) and others, and has advanced the process to 10 kg/day continuous scale and thus to Technology Readiness Level (TRL) 5. A total of 48 coal-based polyols were prepared and evaluated. The initial 28 polyols focused on range finding for ideal conditions. The later 20 polyols were produced as part of process optimizations. These optimizations were targeted around a continuous ozonolysis process to evaluate extended time reactions and to create the necessary intermediate for production of 1-gallon samples of polyol. The most unique attribute of Battelle’s polyol is in the utilization of coal’s aromaticity to gain final foam rigidity. Typically, polyols depend on the isocyanate fraction and cross-linking to gain rigidity. By utilizing coal, we were able to maintain rigidity while reducing the overall hydroxyl value of the polyol. This is important as lower hydroxyl value leads to greater percent weight of the coal-based polyol because less isocyanate is required for foaming. This leads to greater foam cost savings. This report provides the details, process, and process cost models of the conversion of coal to polyols and further to PU foams. Battelle’s process begins with coal liquids. These liquids can be obtained by two processes: coal coking or pyrolysis to produce coal tar, and Battelle’s biobased coal-to-liquids (CTL) process to produce heavy syncrude after liquifying >85% coal. After liquification, Battelle utilizes ozonolysis to create functionalization on the polyaromatic coal structure. The functionalization is then converted to the final polyester polyol through transesterification, or to hydroxyamide polyol through amidification. Equivalent or better standard properties have been obtained for 2 lb/ft 3 density rigid, water and freon-alternative blown foams, including compressive strength, density, R-value, and dimensional stability. Target applications for these foams are insulation, packaging, and energy-absorbing foams. Some exploratory testing also showed promise for adhesives applications. A detailed economic analysis showed that Battelle’s polyol process is economical, at a 140 metric tons per day (MTD) polyol production scale. An attractive return on investment (ROI) at competitive pricing validates the process is ready for a pilot-plant demonstration. A scale-up plan is provided.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2018

Optimal Control Problem for Two-Layer Elastic Body with Crack

We establish the unique solvability of the equilibrium problem for a two-layer body. One layer contains a crack, whereas the second one is glued along its edge to the first layer in such a way that to cover one of the crack ends. In the case, where the second layer is a rigid plate, we show that the problem with a rigid patch is the limit of problems with elastic patches as the rigidity parameter tends to infinity. We also study the optimal control problem with the exterior forces acting on both layers taken for the control function.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Crystal structure of the delta-class glutathione transferase in Musca domestica

Highlights: • Delta- and epsilon-class glutathione transferases detoxify insecticides in insects. • Delta-class GST in Musca domestica was crystalized. • Substrate binding pocket of delta-class GST is exposed to solvent and wide open. • C-terminal region of the delta-class GST contributes to catalytic activity. Among the various glutathione transferase (GST) isozymes in insects, the delta- and epsilon-class GSTs fulfill critical functions during the detoxification of insecticides. We crystalized MdGSTD1, the major delta-class GST isozyme in the housefly (Musca domestica), in complex with glutathione (GSH) and solved its structure at a resolution of 1.4 Å. The overall folding of MdGSTD1 resembled other known delta-class GSTs. Its substrate binding pocket was exposed to solvent and considerably more open than in the epsilon-class GST from M. domestica (MdGSTE2). However, their C-terminal structures differed the most because of the different lengths of the C-terminal regions. Although this region does not seem to directly interact with substrates, its deletion reduced the enzymatic activity by more than 70%, indicating a function in maintaining the proper conformation of the binding pocket. Binding of GSH to the GSH-binding region of MdGSTD1 results in a rigid conformation of this region. Although MdGSTD1 has a higher affinity for GSH than the epsilon class enzymes, the thiol group of the GSH molecule was not close enough to serine residue 9 to form a hydrogen-bond with this residue, which is predicted to act as the catalytic center for thiol group deprotonation in GSH.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Dynamic heterogeneity and nanophase separation in rubber-toughened amine-cured highly cross-linked polymer networks

Solid state nuclear magnetic resonance (NMR) spectroscopy and small-to wide-angle X-ray scattering (SWAXS) methods were used to characterize the heterogeneous dynamics and polymer domain structure in rubber modified thermoset materials containing the diglycidyl ether of bisphenol A (DGEBA) epoxy resin and a mixture of Jeffamine reactive rubber and 4,4-diaminodicyclohexylmethane (PACM) amine curing agent. The polymer chain dynamics and morphologies as a function of the PACM/Jeffamine ratio were determined. Using dipolar-filtered NMR experiments, the resulting networks are shown to be composed of mobile and rigid regions that are separated on nanometer length scales, along with a dynamically immobilized interface region. Proton NMR spin diffusion experiments measured the dimensions of the mobile phase to range between 9 and 66 nm and varied with the relative PACM concentration. Solid state 13 C magic angle spinning NMR experiments show that the highly mobile phase is composed entirely of the dynamically flexible polyether chains of the Jeffamine rubber, the immobilized interface region is a mixture of DGEBA, PACM, and the Jeffamine rubber, with the PACM cross-linked to DGEBA predominantly residing in the rigid phase. The SWAXS results showed compositional nanophase separation spanning the 11–77 nm range. These measurements of the nanoscale compositional and dynamic heterogeneity provide molecular level insight into the very broad and controllable glass transition temperature distributions observed for these highly cross-linked polymer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exciton polaron formation and hot-carrier relaxation in rigid Dion–Jacobson-type two-dimensional perovskites

The efficiency of two-dimensional Dion–Jacobson-type materials relies on the complex interplay between electronic and lattice dynamics; however, questions remain about the functional role of exciton–phonon interactions. Here we establish the robust polaronic nature of the excitons in these materials at room temperature by combining ultrafast spectroscopy and electronic structure calculations. We show that polaronic distortion is associated with low-frequency (30–60 cm –1 ) lead iodide octahedral lattice motions. More importantly, we discover how targeted ligand modification of this two-dimensional perovskite structure manipulates exciton–phonon coupling, exciton polaron population and carrier cooling. At high excitation density, stronger exciton–phonon coupling increases the hot-carrier lifetime, forming a hot-phonon bottleneck. Furthermore, our study provides detailed insight into the exciton–phonon coupling and its role in carrier cooling in two-dimensional perovskites relevant for developing emerging hybrid semiconductor materials with tailored properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ligand-Functionalized Polymer Membranes for Selective Ion Separations

Selective ion separations are central to technologies spanning water purification, resource recovery, and clean energy. Conventional polymer membranes, which rely on steric hindrance or Donnan exclusion, struggle to discriminate between chemically similar ions in high-ionic-strength environments. Ligand-functionalized membranes offer a transformative strategy by embedding molecular recognition directly into polymer matrices, enabling selective complexation and transport. Here, this Viewpoint highlights the structure–function relationships underlying ligand-mediated ion separation, emphasizing the interplay of dehydration penalties, ligand coordination, and nanoscale confinement. We discuss design principles, denticity, donor identity, rigidity, and spatial organization, alongside the permeability–selectivity trade-off, multicomponent effects, and stability challenges. Finally, we outline emerging strategies, from bioinspired ligands to computationally guided design, that chart a path toward next-generation membranes for precise and energy-efficient ion separations.

ions↗
DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Design and Development of a Fixtureless, Pass-through Machine Tool for Extrusion Machining

The aerospace, construction/architecture, and transportation manufacturing industries rely heavily on the mass production of near-net shape metallic and composite extrusions. While the production of raw extrusions is a relatively fast process, adding functional features such as holes and slots require additional time, cost, and energy to produce. To compensate for the inherent flexibility of extrusions, conventional machining requires rigid purpose-built fixtures for operations such as trimming, drilling and thinning. This approach requires that the machine tools be as large or larger than the parts themselves. This results in the need for excess shop floor space, energy for auxiliary equipment and motion systems, and significant capital expenditure. Considerable engineering expense and time involved in the designing, building, and proving out of part-specific fixtures for holding the components in specific configurations while machining add to the overall manufacturing cost. The primary objective of the technical collaboration between Oak Ridge National Laboratory and Fairmount Technologies (FT) is to improve the XM-3, a fixtureless CNC milling machine designed by FT. The machine was developed to trim, drill, and thin extrusions without part specific fixturing to make the manufacturing process more efficient and flexible. Dynamic measurements of the existing structure were collected, and modeling efforts were made to evaluate optimal machining parameters for the current system. Areas of improvement to increase the system stiffness, manufacturability, and machining efficiency were evaluated and highlighted for the next generation design. The impact of this effort may enable agile manufacturing across the commercial and defense aerospace industries, and other industries where extrusions are utilized like in the construction, architecture, and transportation industries.

42 ENGINEERING↗