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At least 1,495 records · Page 83

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Modeling hyperbranched polymer formation via ATRP using dissipative particle dynamics

Hyperbranched polymers (HBPs) offer distinguishing, advantageous properties that arise from their distinctive complex topology. One of the effective approaches to the synthesis of hyperbranched structures involves the use of a branching initiator (inibramer) that is activated only after incorporation into a polymer chain. There remain, however, challenges in determining and characterizing the structures of the synthesized HBPs. Dissipative particle dynamics (DPD) was used to probe the effects of inibramer concentration, solvent concentration, and inibramer reactivity on the kinetics, molecular weight, and dispersity of HBPs. Additionally, DPD allows for direct observation of branched structures, which was not possible in previously reported Monte Carlo type simulations. It was found that higher inibramer concentrations led to faster monomer consumption while forming more dendritic structures with fewer defects. Additionally, high dispersities characteristic of HBP systems were found to originate from asymmetric propagation rates between inibramer-inibramer and inibramer-monomer reactions.

Biswas, Santidan↗

DOE OSTI2023

Interaction of Concentrated (68%) Aqueous Nitric Acid Solutions with Cheesecloth: A TGA-DSC-MS Study

The exposure of cotton cheesecloth to concentrated aqueous solutions of nitric acid reduced the onset of combustion by 30-40°C (from ~350°C to ~310°C) relative to that of both unexposed cheesecloth and cheesecloth that was rinsed immediately following exposure to the same solution. Cheesecloth exposed to concentrated (68%) nitric acid underwent three exothermic pre-combustion reactions which onset at 125-135°C, 160- 170°C and 200-210°C. These reactions give off mostly water vapor, with lesser amounts of NO and carbon dioxide. Exposure to concentrated nitric acid damages the cellulose polymers, oxidizing them, reducing them in length, and increasing their reactivity in response to thermal stress. Cheesecloth which was rinsed after exposure behaved similarly to unexposed cheesecloth, indicating that NC was not formed on exposure to the concentrated aqueous nitric acid solution. The addition of a 239Pu – 241Am spike in an aqueous nitric – hydrofluoric solution to the cheesecloth reduced the onset temperature of the first exothermic reaction to 126°C and lowered the onset temperature of combustion from ~310°C to ~275°C. When dried on to cellulose substrates in the presence of excess nitrate, metal ions may act as oxidizers, or may catalyze the oxidation of the carbonaceous material, lowering ignition temperatures. No evidence for the formation of nitrocellulose following the exposure of cheesecloth to nitric acid was observed during this study

36 MATERIALS SCIENCE↗

NASA NTRS1997

Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations

The so-called oxygen gauche effect in poly(oxyethylene) (POE) and its model molecules such as 1,2-dimethoxyethane (DME) and diglyme (CH3OC2H4OC2H4OCH3) is manifested in the preference for gauche C-C bond conformations over trans. This has also been observed for poly(ethylene terephthalate) (PET). Our previous quantum chemistry calculations demonstrated that the large C-C gauche population in DME is due, in part, to a low-lying tg +/- g+ conformer that exhibits a substantial 1,5 CH ... O attraction. New calculations will be described that demonstrate the accuracy of the original quantum chemistry calculations. In addition, an extension of this work to model molecules for PET will be presented. It is seen that the C-C gauche preference is much stronger in 1,2 diacetoxyethane than in DME. In addition, there exist low-lying tg +/- g+/- and g+/-g+/-g+/- conformers that exhibit 1,5 CH ... O attractions involving the carbonyl oxygens. It is expected that the -O-C-C-O- torsional properties will be quite different in these two polymers. The quantum chemistry results are used to parameterize rotational isomeric states models (RIS) and force fields for molecular dynamics simulations of these polymers.

Jaffe, Richard↗

DOE OSTI2020

A description of structured waves in shock compressed particulate composites

Dynamic compression of composite materials is of scientific interest because the mechanical mismatch between internal phases challenges continuum theories. Typical assumptions about steady wave propagation and quasi-instantaneous state changes require reexamination along with the need for time-dependent models. To that end, data and models are presented here for the shock compression of an idealized particulate composite. To serve as a generic representative of this material class, a polymer matrix was filled with tungsten particles, ranging from 1 to 50 vol. %. This creates a simple microstructure containing randomly scattered particles with an extreme impedance mismatch to the binding matrix. These materials were parallel plate impact loaded by Al flyers traveling at 1.8–5.0 km/s. Velocimetry provided records of the equilibrium state and the compression wave structure for each case with trends quantified by an empirical fit. The same quantities were also studied as a function of the wave's propagation distance. A homogenized viscoelastic model then made it possible to progress from cataloging trends to making predictions. Starting from a Mie–Gruneisen equation of state, additional time varying terms were added to capture the transient response. After calibration, accurate predictions of the steady wave structure were possible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Fuel Properties of Oxymethylene Ethers with Terminating Groups from Methyl to Butyl

Oxymethylene ethers (OMEs) have been studied as possible additives or replacements for diesel fuels. Typically, studies have considered only methyl-terminated OMEs. Recent structure-property relationship models suggest that extended-alkyl OMEs may provide improvements to many of the properties of methyl-terminated OMEs that make them less suitable as diesel fuel blendstocks. In this work, we describe the synthesis and characterization of 16 different OMEs with methyl, ethyl, propyl, butyl, isopropyl, and isobutyl terminating alkyl groups with varying oxymethylene chain length. Indicated Cetane Number, Lower Heating Value, Flash Point, Density, Viscosity, Vapor Pressure, and Oxidative Stability are tested via ASTM standard methods. Additionally, Water Solubility, Boiling Point, seal material compatibility, and sooting propensity (via the Yield Sooting Index) are measured for these fuels. For diesel compatibility, all tested OMEs except smaller methyl and ethyl OMEs, and the branched isopropyl OME, meet cetane number requirements. Further, extending the alkyl end group increases the heating value, but all OMEs, due to their oxygen content, have heating values less than diesel; despite this, all OMEs show significant reductions in soot production per unit heating value. Only the heaviest OMEs meet diesel viscosity requirements, and most are higher density than diesel. OMEs with larger alkyl groups show the highest stability under accelerated auto-oxidation conditions. Increases in alkyl group length cause order of magnitude reduction in water solubility, from hundreds of g/L for methyl terminated OMEs to hundreds of mg/L for butyl terminated OMEs. Limited seal material testing indicates that PEEK polymers are unaffected by OMEs; while extended alkyl groups may improve compatibility with FKM (Viton), other common elastomers (NBR, silicone) remain incompatible with all tested OMEs. Overall, it is found that methyl-terminated OMEs exhibit the most potential for soot reduction, but OMEs with larger propyl and butyl terminating alkyl groups show improved compatibility with existing diesel systems.

09 BIOMASS FUELS↗

DOE OSTI2022

CENTAUR - The small- and wide-angle neutron scattering diffractometer/spectrometer for the Second Target Station of the Spallation Neutron Source

CENTAUR has been selected as one of the eight initial instruments to be built at the Second Target Station (STS) of the Spallation Neutron Source at Oak Ridge National Laboratory. It is a small-angle neutron scattering (SANS) and wide-angle neutron scattering (WANS) instrument with diffraction and spectroscopic capabilities. This instrument will maximally leverage the high brightness of the STS source, the state-of-the-art neutron optics, and a suite of detectors to deliver unprecedented capabilities that enable measurements over a wide range of length scales with excellent resolution, measurements on smaller samples, and time-resolved investigations of evolving structures. Notably, the simultaneous WANS and diffraction capability will be unique among neutron scattering instruments in the United States. This instrument will provide much needed capabilities for soft matter and polymer sciences, geology, biology, quantum condensed matter, and other materials sciences that need in situ and operando experiments for kinetic and/or out-of-equilibrium studies. Beam polarization and a high-resolution chopper will enable detailed structural and dynamical investigations of magnetic and quantum materials. CENTAUR’s excellent resolution makes it ideal for low-angle diffraction studies of highly ordered large-scale structures, such as skyrmions, shear-induced ordering in colloids, and biomembranes. Additionally, the spectroscopic mode of this instrument extends to lower momentum transfers than are currently possible with existing spectrometers, thereby providing a unique capability for inelastic SANS studies.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Uranium recovery from seawater using amidoxime-based braided polymers synthesized from acrylic fibers

Global demand for nuclear energy is expected to rise in the coming decades. To meet these growing needs, new uranium resources must be explored. One of the potential alternatives to traditional uranium mining is oceanic uranium. The capture and recovery of uranium from the ocean has been under investigation for some time, with many recent studies focused on amidoxime based adsorbents. These adsorbents while able to achieve high uranium recovery capacities are, nevertheless, expensive to produce and adsorb a significant amount of hard to remove vanadium. The purpose of this study is to evaluate the adsorption performance of amidoxime based polymer braids synthesized from acrylic fibers which are designed to significantly cut polymer synthesis and conditioning costs. Adsorption experiments were performed in a recirculating raceway flume system at environmental conditions, approximately 10.8 oC, with 40-micron prefiltered seawater over 28 days for small and large sized LCW polymer braids. For both braid sizes, the adsorption of vanadium was far lower on the LCW materials than on Oak Ridge National Laboratory’s amidoxime based AF1 and AI8 small braids, with the LCW small braids outperforming both materials with respect to uranium adsorption under similar conditions. Adsorption modeling was used to simulate the performance at higher temperatures based on 20oC experiments previously performed with similar materials. Simulation results indicated that the small LCW braids would have a less significant advantage with respect to uranium adsorption over both AF1 and AI8 at 20oC and adsorb slightly less uranium than AF1 at 31oC. Vanadium adsorption by LCW small braids was less than one third of vanadium adsorption by either AF1 or AI8 for all temperatures. This behavior indicates that the LCW materials are able to achieve comparable uranium adsorption to other amidoxime adsorbents previously developed, while being cheaper to produce and adsorbing significantly less vanadium.

Wiechert, Alexander I.↗

DOE OSTI2022

Methods and apparatus for additive manufacturing utilizing multifunctional composite materials, and articles made therefrom

A method of depositing a multiphase material. The method includes providing a Continuous Multifunctional Composite (CMC) phase containing at least one continuous element in a polymeric matrix, passing the CMC phase through a feeding system containing a cutting system, producing a predetermined length of the CMC phase, providing a flow a molten polymer such that the molten polymer and the CMC phase are merged into a continuous co-extrusion nozzle so as to produce a co-extruded multiphase material, and depositing the co-extruded multiphase material onto a surface. An apparatus for depositing a multiphase material. The apparatus contains a co-extrusion nozzle, a means to introduce a CMC phase and a molten polymer into the co-extrusion nozzle, such that the molten polymer and the CMC phase are co-extruded and deposited on a surface. An article containing a CMC phase containing continuous elements embedded in a polymer resin forming a multiphase structure.

Barocio, Eduardo↗

DOE OSTI2023

Methods and apparatus for additive manufacturing utilizing multifunctional composite materials, and articles made therefrom

Barocio, Eduardo↗

DOE OSTI2023

Methods and apparatus for additive manufacturing utilizing multifunctional composite materials, and articles made therefrom

Barocio, Eduardo↗

NASA NTRS1995

Integrated optical components in thin films of polymers

The results will be reported on the study of integrated optical components based on nonlinear optical polymeric films. Polymers poly(methyl methacrylate) (PMMA) and polyimide (PI) doped with organic laser dyes 4-dicyanomethylene-2-methyl-6-p dimethylaminostyryl-4H pyran (DCM) and 1, 3, 5, 7, 8 - pentamethyl-2,6 -diethyl-pyrromethene -BF2-complex (Pyrommethene 567, PM-567) were selected as materials for light guiding films. Additionally, UV polymerized polydiacetylene (PDA) on glass substrate was used as a waveguide material. Optical waveguides were fabricated using spin coating of preoxidized silicon wafers (1.5 micrometer silicon oxide layer) with organic dye/polymer solution followed by soft baking. the modes in slab waveguides were studied using prism coupling techniques. Measured values of mode coupling angles in multimode waveguides were used to calculate film thickness and refractive index for different polarizations. Refractive index anisotropy was found in PDA waveguide. The optimal conditions of spin coating for single mode waveguide fabrication were estimated. Propagation losses were measured by collecting the light scattered from the trace of a propagating mode either by scanning photo detector or by CCD camera. Different types of light coupling techniques were used including end-dire coupling, prism and grating coupling. Mechanical printing technique was developed for coupling grating fabrication resulting in gratings with 4% diffraction efficiency. The gratings demonstrated good stability with diffraction efficiency relaxation rate 2.4 dB/hour at a temperature approximately 15-20 C below glass transition point. Dye doped waveguides were transversally pumped with frequency doubled Nd:YAG Q-switched laser producing intensive light emission with apparent 6 kW/sq cm pump threshold and spectrum narrowing near 617 nm peak in the case of DCM doped waveguide. PM-567 doped waveguide pumped with CW Ar(+) laser (514 nm wavelength) far below threshold (0.1 W/sq.cm pump power) demonstrated emission spectrum narrowing near 616 nm peak with 18% power conversion slope efficiency. In this case emission spectrum modification was caused by the enhanced light absorption along the direction of propagating waveguide modes. Changing length, thickness, and other morphlogical waveguide parameters one can modify emission spectrum in predictable direction. The results show that polymeric waveguides, especially based on high temperature polymers such as Pl, can be used to produce a varietiy of active and passive silicon compatible integrated optical components for aerospace applications.

Sarkisov, Sergey↗

DOE OSTI2023

X-ray Diffraction of Water in Polyvinylpyrrolidone

PVP is a hydrophilic polymer commonly used as an excipient in pharmaceutical formulations. Here we have performed time-resolved high-energy X-ray scattering experiments on pellets of PVP at different humidity conditions for 1-2 days. A two-phase exponential decay in water sorption is found with a peak in the differential pair distribution function at 2.85 Å, which is attributed to the average (hydrogen bonded) carbonyl oxygen-water oxygen distance. Additional scattering measurements on powders with fixed compositions ranging from 2 to 12.3 wt % H 2 O were modeled with Empirical Potential Structure Refinement (EPSR). Further, the models reveal approximately linear relations between the carbonyl oxygen-water oxygen coordination number (nO C - O W ) and the water oxygen-water oxygen coordination number (nO W - O W ) versus water content in PVP. A stronger preference for water-water hydrogen bonding over carbonyl-water bonding is found. At all the concentrations studied the majority of water molecules were found to be randomly isolated, but a wide distribution of coordination environments of water molecules is found within the PVP polymer strands at the highest concentrations. Overall, the EPSR models indicate a continuous evolution in structure versus water content with nO W - O W =1 occurring at similar to 12 wt % H 2 O, i.e., the composition where, on average, each watermolecule is surrounded by one other water molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Influence of Metal-Alkyls on Early-Stage Ethylene Polymerization over a Cr/SiO 2 Phillips Catalyst: A Bulk Characterization and X-ray Chemical Imaging Study

The Cr/SiO 2 Phillips catalyst has taken a central role in ethylene polymerization since its invention in 1953. The uniqueness of this catalyst is related to its ability to produce broad molecular weight distribution (MWD) PE materials as well as that no co-catalysts are required to attain activity. Nonetheless, co-catalysts in the form of metal-alkyls can be added for scavenging poisons, enhancing catalyst activity, reducing the induction period, and tailoring polymer characteristics. The activation mechanism and related polymerization mechanism remain elusive, despite extensive industrial and academic research. Here, we show that by varying the type and amount of metal-alkyl co-catalyst, we can tailor polymer properties around a single Cr/SiO 2 Phillips catalyst formulation. Furthermore, we show that these different polymer properties exist in the early stages of polymerization. We have used conventional polymer characterization techniques, such as size exclusion chromatography (SEC) and 13 C NMR, for studying the metal-alkyl co-catalyst effect on short-chain branching (SCB), long-chain branching (LCB) and molecular weight distribution (MWD) at the bulk scale. In addition, scanning transmission X-ray microscopy (STXM) was used as a synchrotron technique to study the PE formation in the early stages: allowing us to investigate the produced type of early-stage PE within one particle cross-section with high energy resolution and nanometer scale spatial resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Thermal and mechanical performance of gypsum composites containing fly ash cenosphere encapsulated phase change materials

Utilizing phase change materials (PCMs) within construction materials improves the thermal energy storage capabilities in the built environment. Notably, integrating PCMs into drywalls presents a promising avenue to reduce building energy use. However, incorporating PCMs into drywalls poses challenges, particularly reduced mechanical properties and workability limitations as it can adversely affect the hardening and cohesiveness of gypsum composites. To address these challenges, this study explores a novel strategy to incorporate PCMs into gypsum composites through fly ash cenosphere-encapsulated PCM, namely CenoPCM, aiming to enhance the mechanical properties and thermal conductivity over existing commercial counterparts. An experimental program was conducted to study the impact of the inclusion of CenoPCM on the mechanical and thermal performance of gypsum composites, and the results were compared to those of commercially available polymerencapsulated PCM benchmark (Micronal). The findings highlighted that PCM-charged samples exhibited up to 95.90 J/g (CenoPCM) of latent heat with 70 % CenoPCM loading. The results of mechanical tests also showed that CenoPCM outperformed its polymer-encapsulated counterpart, achieving 55 % higher mechanical strength on average. Here, this improvement is attributed to the rigid shell of fly ash cenosphere (FAC) serving as a PCM carrier, providing a skeleton-like structure to gypsum composites for higher load-bearing capacity. Additionally, hotbox tests demonstrated that the CenoPCM-charged wall panels yielded a 20 % higher thermal conductivity and a 22 % increased time lag compared to Micronal PCM-charged panels, indicating its potential to shift the peak load in buildings.

Ceno PCM↗

DOE OSTI2022

Efficient microwave absorption with V n+1 C n T x MXenes

The availability of MXenes and other two-dimensional conductive nanomaterials with tunable surface chemistry has reshaped the field of electromagnetic protection. However, the high electrical conductivity and low dielectric loss of titanium-based MXenes lead to strong reflection of electromagnetic waves, even when combined with polymers to form composites. Here, we report on the ability of vanadium-based MXenes to provide broadband microwave absorption. Polyurethane composites with ~2 wt % V n+1 C n T x can absorb 90% of electromagnetic waves covering the entire X band. In addition, pure V n+1 C n T x films of submicrometer thickness can provide effective electromagnetic interference shielding. The free electron transport, surface terminations, native defects, and layers arrangement in composites have profound effects on electronic and dielectric properties of V n+1 C n T x MXenes. This study points toward a new frontier for development of thin and highly absorbing MXene-based electromagnetic protection materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1981

Secondary electron emission from electrically charged fluorinated-ethylene-propylene Teflon for normal and non-normal electron incidence

The secondary electron emission coefficient was measured for a charged polymer (FEP-Teflon) with normally and obliquely incident primary electrons. Theories of secondary emission are reviewed and the experimental data is compared to these theories. Results were obtained for angles of incidence up to 60 deg in normal electric fields of 1500 V/mm. Additional measurements in the range from 50 to 70 deg were made in regions where the normal and tangential fields were approximately equal. The initial input angles and measured output point of the electron beam could be analyzed with computer simulations in order to determine the field within the chamber. When the field is known, the trajectories can be calculated for impacting electrons having various energies and angles of incidence. There was close agreement between the experimental results and the commonly assumed theoretical model in the presence of normal electric fields for angles of incidence up to 60 deg. High angle results obtained in the presence of tangential electric fields did not agree with the theoretical models.

Budd, P. A.↗

NASA NTRS1992

Passive fetal monitoring sensor

An ambulatory, passive sensor for use in a fetal monitoring system is discussed. The invention is comprised of a piezoelectric polymer film, combined with a metallic mounting plate fastened to a belt, and electrically connected to a signal processing unit by means of a shielded cable. The purpose of the sensor is to receive pressure pulses emitted by a fetus inside an expectant mother. Additionally, the monitor will filter out pressure pulses arising from other sources, such as the maternal heart.

Zuckerwar, Allan J.↗

NASA NTRSDate not supplied

REACTER: A Heuristic Method for Reactive Molecular Dynamics

REACTER (www.reacter.org) is a heuristic protocol that enables the simulation of complex reactions using atomistic molecular dynamics (MD) with a fixed-valence force field. Incorporating reactions into classical MD with this approach allows modeling of reactive systems over greatly-increased time scales, enabling systems to be modeled with MD that would not otherwise be feasible. One or more competing multi-step reactions or series of reactions can be invoked simultaneously. Special treatment can be applied to neighboring atoms to relax high energy configurations while the simulation progresses. The original version of REACTER, which was implemented in the open-source LAMMPS simulation package as fix bond/react, was only available for serial simulations. This work describes the expansion of fix bond/react for use in parallel simulations, as well as the addition of various new options, including deletion of reaction by-products, reversible reactions, and custom reaction constraints. These new capabilities are demonstrated through large-scale simulations (200,000+ atoms) of the polymerization of polystyrene and nylon 6,6. The morphologies of both polymers are analyzed after reaching >99% extent of polymerization. Finally, the newly-added reversible reactions feature is demonstrated by rupturing these highly-entangled systems under uniaxial strain by defining a chain scission reaction.

polymer simulations, molecular dynamics↗