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DOE OSTI2023

Revealing Deformation Mechanisms in Polymer-Grafted Thermoplastic Elastomers via In Situ Small-Angle X-ray Scattering

The tunable properties of thermoplastic elastomers (TPEs), through polymer chemistry manipulations, enable these technologically critical materials to be employed in a broad range of applications. The need to “dial-in” the mechanical properties and responses of TPEs generally requires the design and synthesis of new macromolecules. In these designs, TPEs with nonlinear macromolecular architectures outperform the mechanical properties of their linear copolymer counterparts, but the differences in the deformation mechanism providing enhanced performance are unknown. Here, in situ small-angle X-ray scattering (SAXS) measurements during uniaxial extension reveal distinct deformation mechanisms between a commercially available linear poly(styrene)–poly(butadiene)–poly(styrene) (SBS) triblock copolymer and the grafted SBS version containing grafted poly(styrene) (PS) chains from the poly(butadiene) (PBD) midblock. The neat SBS (φ SBS = 100%) sample deforms congruently with the macroscopic dimensions, with the domain spacing between spheres increasing and decreasing along and transverse to the stretch direction, respectively. At high extensions, end segment pullout from the PS-rich domains is detected, which is indicated by a disordering of SBS. Conversely, the PS-grafted SBS that is 30 vol % SBS and 70% styrene (φ SBS = 30%) exhibits a lamellar morphology, and in situ SAXS measurements reveal an unexpected deformation mechanism. During deformation, there are two simultaneous processes: significant lamellar domain rearrangement to preferentially orient the lamellae planes parallel to the stretch direction and crazing. The samples whiten at high strains as expected for crazing, which corresponds with the emergence of features in the 2D SAXS pattern during stretching consistent with fibril-like structures that bridge the voids in crazes. The significant domain rearrangement in the grafted copolymers is attributed to the new junctions formed across multiple PS domains by the grafting of a single chain. In conclusion, the in situ SAXS measurements provide insights into the enhanced mechanical properties of grafted copolymers that arise through improved physical cross-linking that leads to nanostructure domain reorientation for self-reinforcement and craze formation where fibrils help to strengthen the polymer.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Core-Shell Oxidative Aromatization Catalysts for Single Step Liquefaction of Distributed Shale Gas (Final Technical Report)

The objective of this project was to design and demonstrate a core-shell structured multifunctional catalyst to convert the light (dry) components of shale gas into liquid aromatic compounds (primarily benzene and toluene) in a single step. Operated in a modular oxidative aromatization system (OAS) under a cyclic redox scheme, the novel catalyst and process can significantly improve the value and transportability of distributed shale gas. Since the project started, each quarter addressed a different set of tasks related to the completion of the milestone detailed in the project award. The yearly summaries of these tasks are summarized below: Q1-Q4: • Conducted project planning and literature search. • Investigated a number of SHC redox catalysts using thermogravimetric analysis and fixed-bed reactor experiments. • Initiated process modeling towards generating two process models for the methane DHA base case and OAS process. • Developed DHA catalysts capable of producing >500 g/kg-cat-hr aromatics at 80% or greater aromatics selectivity at 700°C. Q5-Q8: • Developed alternative approaches with sequential bed configurations to enhance the aromatic yields based on OCM+DHA • Improved the zeolite synthesis efficiency by using the microwave-assisted technique and investigated the synthesis conditions on the zeolite yield, crystalline structure and morphology • Constructed a set of Aspen Plus process models with significant energy savings for OAS as compared to the base case non-oxidative DHA. • Adapted conventional hydrothermal method to be applicable to the microwave synthesizer unit for more efficient catalyst synthesis. • Studied the structure of the OCM catalyst and the dispersion of the carbonate in the redox reactions and in methane flow with Raman Spectroscopy. Q9-Q12: • Scaled up the catalyst synthesis with the microwave synthesis method. Based on its performance, procedural characterizations and catalytic performance testing were further conducted for the new microwave synthesized catalysts with the newly-developed product analysis procedure. • Developed the reaction system setup for the C2-DHA or OCM+DHA reaction product and achieved a better product collection-analysis method for the aromatic products with an improved carbon balance. The product from the OCM reaction exhibited complicated effects on the DHA catalyst. • Conducted additional OCM catalyst characterization using Near Ambient Pressure X-ray Photoelectron Spectroscopy and in situ Raman characterization • Validated the significant energy savings for OAS as compared to the base case non-oxidative DHA. Successfully set up the simulation model for the OCM+DHA+SHC reaction system based on the updated experimental results from NCSU. Q13-End of project: • Synthesized new zeolite catalysts by the microwave method, conducted characterizations (XRD, SEM, and TEM) and catalytic behavior testing. • Explored the “wet” C 2 H 6 and C 2 H 4 DHA reactions with using steam co-feed. A subsequent reduction as the regeneration step can regenerate the DHA catalyst and recover 99% activity of the fresh performance. • Achieved a 15.3% single-pass aromatic yield from methane by rationally combining the OCM and DHA at different temperatures. • Conducted a 105-hour stability test with an improved regeneration procedure, with an average aromatic yield of 13.8%. • Developed new catalyst and achieved a record-high 23.2% yield.

03 NATURAL GAS↗

DOE OSTI2022

Biochemical responses of hairgrass (Deschampsia caespitosa) to hydrological change

Plant growth and development are closely related to water availability. Water deficit and water excess are detrimental to plants, causing a series of damage to plant morphology, physiological and biochemical processes. In the long evolutionary process, plants have evolved an array of complex mechanisms to combat against stressful conditions. In the present study, the duration-dependent changes in ascorbate (AsA) and glutathione (GSH) contents and activities of enzymes involved in the AsA-GSH cycle in hairgrass ( Deschampsia caespitosa ) in response to water stress was investigated in a pot trial using a complete random block design. The treatments were as follows: (1) heavily waterlogging, (2) moderate waterlogging, (3) light waterlogging, (4) light drought, (5) moderate drought, (6) heavily drought, and (7) a control (CK) with plant be maintained at optimum water availability. The hairgrass plants were subjected to waterlogging or drought for 7, 14, 21 and 28 days and data were measured following treatment. Results revealed that hairgrass subjected to water stress can stimulate enzymatic activities of ascorbate peroxidase (APX), glutathione peroxidase (GPX), glutathione reductase (GR), dehydroascorbate reductase (DHAR), monodehydroascorbate reductase (MDHAR) and L-galactono-1, 4-lactone dehydrogenase (GalLDH), switched on the ascorbate-glutathione (AsA-GSH) cycle and the L-galactose synthesis, up-regulated the contents of AsA and GSH, and maintained higher ratios of ascorbate to dehydroascorbate (AsA/DHA) and reduced glutathione to oxidized glutathione (GSH/GSSG) to alleviate potential oxidative damage. However, the light waterlogging did not induce hairgrass under stress to switch on the AsA-GSH pathway. In general, the critic substances and enzyme activities in AsA-GSH metabolic pathway increased as the increase of water stress intensity. As the increase of exposure duration, the critic antioxidant substances content and enzyme activities increased first and then maintained a relatively stable higher level. Our findings provide comprehensive information on biochemical responses of hairgrass to hydrological change, which would be a major step for accelerating ecological restoration of degradation alpine marshes in the Qinghai-Tibetan Plateau.

Luo, Qiaoyu↗

DOE OSTI2021

Nitrene Photochemistry of Manganese N ‐Haloamides**

Abstract Manganese complexes supported by macrocyclic tetrapyrrole ligands represent an important platform for nitrene transfer catalysis and have been applied to both C−H amination and olefin aziridination catalysis. The reactivity of the transient high‐valent Mn nitrenoids that mediate these processes renders characterization of these species challenging. Here we report the synthesis and nitrene transfer photochemistry of a family of Mn III N ‐haloamide complexes. The S= 2 N ‐haloamide complexes are characterized by 1 H NMR, UV‐vis, IR, high‐frequency and ‐field EPR (HFEPR) spectroscopies, and single‐crystal X‐ray diffraction. Photolysis of these complexes results in the formal transfer of a nitrene equivalent to both C−H bonds, such as the α‐C−H bonds of tetrahydrofuran, and olefinic substrates, such as styrene, to afford aminated and aziridinated products, respectively. Low‐temperature spectroscopy and analysis of kinetic isotope effects for C−H amination indicate halogen‐dependent photoreactivity: Photolysis of N ‐chloroamides proceeds via initial cleavage of the Mn−N bond to generate Mn II and amidyl radical intermediates; in contrast, photolysis of N ‐iodoamides proceeds via N−I cleavage to generate a Mn IV nitrenoid (i.e., {MnNR} 7 species). These results establish N ‐haloamide ligands as viable precursors in the photosynthesis of metal nitrenes and highlight the power of ligand design to provide access to reactive intermediates in group‐transfer catalysis.

Van Trieste, III, Gerard P.↗

DOE OSTI2021

Conjugated-linker dependence of the photophysical properties and electronic structure of chlorin dyads

The synthesis, photophysical properties and electronic structure of seven new chlorin dyads and associated benchmark monomers are described. Each dyad contains two identical chlorins linked at the macrocycle β-pyrrole 13-position. The extent of electronic communication between chlorin constituents depends on the nature of the conjugated linker. The communication is assessed by modification of prominent ground-state absorption and redox properties, rate constants and yields of excited-state decay processes, and molecular-orbital characteristics. Relative to the benchmark monomers, the chlorin dyads in toluene exhibit a substantial bathochromic shift of the long-wavelength absorption band (30 nm average), two-fold increased radiative rate constant [average (10 ns) -1 vs. (22 ns) -1 ], reduced singlet excited-state lifetimes (average 5.0 ns vs. 8.2 ns), and increased fluorescence quantum yields (average 0.56 vs. 0.42). The excited-state lifetime and fluorescence yield for the chlorin dyad with a benzothiadiazole linker are reduced substantially in benzonitrile vs. toluene due largely to ~25-fold accelerated internal conversion. The results aid design strategies for molecular architectures that may find utility in solar-energy conversion and photomedicine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Locomotion in a rotating space station: a synthesis of new data with established concepts

Despite technical problems associated with designing a rotating space station it is still thought that such a device may provide a more tolerable work environment and prevent some of the physiological changes that currently pose a threat to long-duration space missions. In the present analysis four case studies are presented and the results show that centrifugal and Coriolis effects could hinder one's ability to walk or run in a natural way in such an environment. In a rotating station that has a nominal 'G-level' equal to that on earth it can be shown that a person running at 3.8 m s -1 could experience foot 'heaviness' effects that range from 1 to 3 g and fore-aft foot 'forces' that range fom -0.5 to +0.5 g. In contrast the hip region could sense a relatively constant 'force' equal to 2 g. With regard to the body as a whole there would be 'weight changes' that depended on the direction of gait. While these conditions imply that locomotion in a rotating space station would be different from normal gait, it is likely that given sufficient training, astronauts could learn optimal strategies to account for centrifugal and Coriolis effects on individual body segments. The learning process would also entail developing strategies on which route to take when moving from one location to another, since in many cases the shortest route would not be the least energy consuming. Such training would be justified if it were shown that artificial gravity was an effective countermeasure to the problems of muscle atrophy and bone loss.

NASA Discipline Musculoskeletal↗

DOE OSTI2022

Evolution of micro-pores in Ni–Cr alloys via molten salt dealloying

Porous materials with high specific surface area, high porosity, and high electrical conductivity are promising materials for functional applications, including catalysis, sensing, and energy storage. Molten salt dealloying was recently demonstrated in microwires as an alternative method to fabricate porous structures. The method takes advantage of the selective dissolution process introduced by impurities often observed in molten salt corrosion. This work further investigates molten salt dealloying in bulk Ni–20Cr alloy in both KCl–MgCl 2 and KCl–NaCl salts at 700 °C, using scanning electron microscopy, energy dispersive spectroscopy, and X-ray diffraction (XRD), as well as synchrotron X-ray nano-tomography. Micro-sized pores with irregular shapes and sizes ranging from sub-micron to several microns and ligaments formed during the process, while the molten salt dealloying was found to progress several microns into the bulk materials within 1–16 h, a relatively short reaction time, enhancing the practicality of using the method for synthesis. The ligament size increased from ~ 0.7 μm to ~ 1.3 μm in KCl–MgCl 2 from 1 to 16 h due to coarsening, while remaining ~ 0.4 μm in KCl–NaCl during 16 h of exposure. The XRD analysis shows that the corrosion occurred primarily near the surface of the bulk sample, and Cr 2 O 3 was identified as a corrosion product when the reaction was conducted in an air environment (controlled amount sealed in capillaries); thus surface oxides are likely to slow the morphological coarsening rate by hindering the surface diffusion in the dealloyed structure. 3D-connected pores and grain boundary corrosion were visualized by synchrotron X-ray nano-tomography. This study provides insights into the morphological and chemical evolution of molten salt dealloying in bulk materials, with a connection to molten salt corrosion concerns in the design of next-generation nuclear and solar energy power plants.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A Novel Catalytic Membrane Reactor for DME Synthesis from Renewable Resources

Production of liquid fuels or chemicals from CO 2 (captured from the air or flue gases) and renewable hydrogen presents a new approach to producing clean fuels domestically. While significant progress has been made in the area of renewable electricity generation from solar and wind, a large gap remains with respect to the production of renewable liquid fuels/chemicals. Other processes for producing liquid fuels/chemicals from renewable electricity are constrained by thermodynamic limitations, making them prohibitively expensive and impractical. The team is overcoming these limitations and developing catalytic membrane reactor processes with high yields and low energy penalties. Supported by the Advanced Research Projects Agency-Energy (ARPA-E) of the US Department of Energy (DOE), GTI Energy and partners have been developing a technology for the production of renewable dimethyl ether (DME) from carbon dioxide (CO 2 ) and renewable hydrogen (H 2 ) using a novel catalytic membrane reactor and demonstration of this system at a scale of 1 kg/day. DME is a clean-burning, non-toxic fuel with a high cetane value (55-60), making it an excellent diesel alternative. DME can be stored as a liquid under moderate pressure, eliminating the need for the high-pressure containers used for CNG or cryogenics, as in the case of LNG. DME is also approved as a renewable fuel under the U.S. Environmental Protection Agency’s Renewable Fuels Standard (RFS), making it eligible for Renewable Identification Numbers (RINs) credits. By producing DME through the catalytic conversion of captured CO 2 and renewable H 2 , this process will produce renewable liquid transportation fuel and a means of large-scale utilization of captured CO 2 . In the DME synthesis process, CO 2 and H 2 are fed to a hollow fiber catalytic membrane reactor at 300-600 psig that contains a bi-functional catalyst that combines two reactions, methanol synthesis (CO 2 + 3H 2 → CH 3 OH + H 2 O) and methanol dehydration (2CH 3 OH → CH 3 OCH 3 + H 2 O), into a one-step process to produce DME. The bifunctional catalyst converts methanol to DME, enabling higher overall CO 2 conversion. A Cu/ZnO/ZrO 2 /Al 2 O 3 (CZZA) catalyst is used for methanol synthesis and is coupled with a zeolite catalyst H-ZSM-5 for dehydration. This one-step process intensifies a process that would otherwise require multiple reaction steps. However, combining these two reactions results in increased water production which inhibits catalytic activity. Here, the Na + -gated, water-transport membrane (Science, vol. 367, pp. 667, 2020), removes water in situ, shifting the thermodynamic equilibrium towards product formation while decreasing kinetic inhibition from water adsorption onto the catalyst surface. The Na + gated, water-transport nanochannel membrane showed H 2 O/CO 2 selectivity of 560 at 250 °C and 300 psig for H 2 O/CO 2 /CO/H 2 /MeOH gas mixtures. The selectivities of H 2 O/H 2 , H 2 O/CO, and H 2 O/MeOH were 190, 170, and 80, respectively. In a laboratory-scale membrane reactor, DME synthesis testing using this membrane, a DME production rate of 440 g DME /kg cat /h was achieved at 260 °C and 550 psig. Compared to the packed bed reactor, the CO 2 conversion and DME production rate in the membrane reactor were 80% and three times higher, respectively. A prototype test system (1 kg/day) was designed, constructed, and tested. A DME production rate of 1.31 kg/day and a DME productivity of 360 g/h/kg were achieved in the prototype membrane reactor. Good stability was demonstrated during 150-h continuous operation and multiple startups/shutdowns tests.

10 SYNTHETIC FUELS↗

DOE OSTI2024

Final Technical Report - Rapid Surface Microanalysis using a Low Temperature Plasma

This project focused on improving our current understanding and scientific knowledge in the area of plasma-surface interactions and plasma assisted material synthesis related to advanced microelectronics and nanotechnology. Current challenges include: controlling the interaction of Low Temperature Plasma (LTP) with a single layer of atoms to manufacture integrated circuits, continued miniaturization of integrated circuits, LTP processing of material surfaces and thin films to enable industrial scale fabrication of advanced microelectronics, synthesis of new materials, nanomaterials, nanotubes, and complex materials, Technology developed in this subtopic is of value to either (i) enable scans of surfaces (~1 sq. cm area) using various microscopies (electron, optical, other) at high resolution (micron or sub-micron resolution) rapidly (hours or days rather than years to complete a high-resolution scan of such a large surface area), or (ii) enable scans of surfaces (~1 sq. cm area) using various microscopies (electron, optical, other) at relatively low resolution rapidly, then apply algorithms to select spots for micron-scale imaging. Sputtering occurs when particles of a solid material are ejected from its surface by energetic particles from a plasma. While the degradation of the solid material and the subsequent deposition of the ejected material onto vulnerable surfaces are the usual subjects of sputtering studies, plasma science has yet to be combined with sputtering to create new diagnostics devices and systems. Small changes in the design of the plasma discharge device make it possible to create broad plasma beams for rapid scanning or small plasma beams to obtain the distribution of ejected elements with micron resolution. In the high-resolution use, the ion flux is extracted from the gas-discharge plasma and focused by a spherical emission surface to micron sizes onto the target specimen, providing very local sputtering and local elemental analysis. We call this “self-focusing”. The radiation from the excited and ionized sputtered atoms is recorded by a spectrometer through a window and fiberglass cable and analyzed with standard software packages used for optical glow discharge spectroscopy. Computer simulations of beam formation were used to verify and optimize the designs to be tested. A prototype was designed, constructed, and used to start experiments of beam formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1998

Tutorial on the Psychophysics and Technology of Virtual Acoustic Displays

Virtual acoustics, also known as 3-D sound and auralization, is the simulation of the complex acoustic field experienced by a listener within an environment. Going beyond the simple intensity panning of normal stereo techniques, the goal is to process sounds so that they appear to come from particular locations in three-dimensional space. Although loudspeaker systems are being developed, most of the recent work focuses on using headphones for playback and is the outgrowth of earlier analog techniques. For example, in binaural recording, the sound of an orchestra playing classical music is recorded through small mics in the two "ear canals" of an anthropomorphic artificial or "dummy" head placed in the audience of a concert hall. When the recorded piece is played back over headphones, the listener passively experiences the illusion of hearing the violins on the left and the cellos on the right, along with all the associated echoes, resonances, and ambience of the original environment. Current techniques use digital signal processing to synthesize the acoustical properties that people use to localize a sound source in space. Thus, they provide the flexibility of a kind of digital dummy head, allowing a more active experience in which a listener can both design and move around or interact with a simulated acoustic environment in real time. Such simulations are being developed for a variety of application areas including architectural acoustics, advanced human-computer interfaces, telepresence and virtual reality, navigation aids for the visually-impaired, and as a test bed for psychoacoustical investigations of complex spatial cues. The tutorial will review the basic psychoacoustical cues that determine human sound localization and the techniques used to measure these cues as Head-Related Transfer Functions (HRTFs) for the purpose of synthesizing virtual acoustic environments. The only conclusive test of the adequacy of such simulations is an operational one in which the localization of real and synthesized stimuli are directly compared in psychophysical studies. To this end, the results of psychophysical experiments examining the perceptual validity of the synthesis technique will be reviewed and factors that can enhance perceptual accuracy and realism will be discussed. Of particular interest is the relationship between individual differences in HRTFs and in behavior, the role of reverberant cues in reducing the perceptual errors observed with virtual sound sources, and the importance of developing perceptually valid methods of simplifying the synthesis technique. Recent attempts to implement the synthesis technique in real time systems will also be discussed and an attempt made to interpret their quoted system specifications in terms of perceptual performance. Finally, some critical research and technology development issues for the future will be outlined.

Wenzel, Elizabeth M.↗

NASA NTRS2004

Toward Synthesis, Analysis, and Certification of Security Protocols

Implemented security protocols are basically pieces of software which are used to (a) authenticate the other communication partners, (b) establish a secure communication channel between them (using insecure communication media), and (c) transfer data between the communication partners in such a way that these data only available to the desired receiver, but not to anyone else. Such an implementation usually consists of the following components: the protocol-engine, which controls in which sequence the messages of the protocol are sent over the network, and which controls the assembly/disassembly and processing (e.g., decryption) of the data. the cryptographic routines to actually encrypt or decrypt the data (using given keys), and t,he interface to the operating system and to the application. For a correct working of such a security protocol, all of these components must work flawlessly. Many formal-methods based techniques for the analysis of a security protocols have been developed. They range from using specific logics (e.g.: BAN-logic [4], or higher order logics [12] to model checking [2] approaches. In each approach, the analysis tries to prove that no (or at least not a modeled intruder) can get access to secret data. Otherwise, a scenario illustrating the &tack may be produced. Despite the seeming simplicity of security protocols ("only" a few messages are sent between the protocol partners in order to ensure a secure communication), many flaws have been detected. Unfortunately, even a perfect protocol engine does not guarantee flawless working of a security protocol, as incidents show. Many break-ins and security vulnerabilities are caused by exploiting errors in the implementation of the protocol engine or the underlying operating system. Attacks using buffer-overflows are a very common class of such attacks. Errors in the implementation of exception or error handling can open up additional vulnerabilities. For example, on a website with a log-in screen: multiple tries with invalid passwords caused the expected error message (too many retries). but let the user nevertheless pass. Finally, security can be compromised by silly implementation bugs or design decisions. In a commercial VPN software, all calls to the encryption routines were incidentally replaced by stubs, probably during factory testing. The product worked nicely. and the error (an open VPN) would have gone undetected, if a team member had not inspected the low-level traffic out of curiosity. Also, the use secret proprietary encryption routines can backfire, because such algorithms often exhibit weaknesses which can be exploited easily (see e.g., DVD encoding). Summarizing, there is large number of possibilities to make errors which can compromise the security of a protocol. In today s world with short time-to-market and the use of security protocols in open and hostile networks for safety-critical applications (e.g., power or air-traffic control), such slips could lead to catastrophic situations. Thus, formal methods and automatic reasoning techniques should not be used just for the formal proof of absence of an attack, but they ought to be used to provide an end-to-end tool-supported framework for security software. With such an approach all required artifacts (code, documentation, test cases) , formal analyses, and reliable certification will be generated automatically, given a single, high level specification. By a combination of program synthesis, formal protocol analysis, certification; and proof-carrying code, this goal is within practical reach, since all the important technologies for such an approach actually exist and only need to be assembled in the right way.

Schumann, Johann↗

NASA NTRS2003

A Distributed Simulation Software System for Multi-Spacecraft Missions

The paper will provide an overview of the web-based distributed simulation software system developed for end-to-end, multi-spacecraft mission design, analysis, and test at the NASA Goddard Space Flight Center (GSFC). This software system was developed for an internal research and development (IR&D) activity at GSFC called the Distributed Space Systems (DSS) Distributed Synthesis Environment (DSE). The long-term goal of the DSS-DSE is to integrate existing GSFC stand-alone test beds, models, and simulation systems to create a "hands on", end-to-end simulation environment for mission design, trade studies and simulations. The short-term goal of the DSE was therefore to develop the system architecture, and then to prototype the core software simulation capability based on a distributed computing approach, with demonstrations of some key capabilities by the end of Fiscal Year 2002 (FY02). To achieve the DSS-DSE IR&D objective, the team adopted a reference model and mission upon which FY02 capabilities were developed. The software was prototyped according to the reference model, and demonstrations were conducted for the reference mission to validate interfaces, concepts, etc. The reference model, illustrated in Fig. 1, included both space and ground elements, with functional capabilities such as spacecraft dynamics and control, science data collection, space-to-space and space-to-ground communications, mission operations, science operations, and data processing, archival and distribution addressed.

Burns, Richard↗

NASA NTRS2003

An Internet Protocol-Based Software System for Real-Time, Closed-Loop, Multi-Spacecraft Mission Simulation Applications

Davis, George↗

DOE OSTI2025

Design and synthesis of biobased superhydrophobic biochar catalyst derived from Citrus sinensis for biodiesel production using inedible oil feedstocks

In an one-pot in situ trans/esterification of low-grade feedstocks, the simultaneous presence of triglycerides (TAGs) and free fatty acids (FFAs) presents a dual catalytic challenge. While TAGs undergo transesterification to form biodiesel and glycerol, FFAs present in the feedstocks are esterified simultaneously, producing water as a by-product. This water can deactivate acid catalysts by interacting with their active sites, reducing catalytic efficiency and reusability. To overcome this, we developed a hydrophobic sulfonic acid-functionalized biochar catalyst derived from Citrus sinensis (orange peel) via sulfonation with H 2 SO 4 and subsequent silylation using hexamethyldisilazane (HMDS). The optimized catalyst exhibited a high surface area (355.09 m 2 g −1 ), sulfur content (5.33 wt%), and strong hydrophobicity (water contact angle: 154°). Compared to non-hydrophobic analogs, it showed enhanced activity and reusability (up to 10 cycles). Using response surface methodology with central composite design, a biodiesel yield of 99.1 ± 0.4% was achieved under optimal conditions. Life cycle assessment was performed to evaluate the environmental impacts of biodiesel production utilising the synthesized catalyst, considering 1000 kg of biodiesel produced as 1 functional unit. In conclusion, the recorded results showed the cumulative abiotic depletion of fossil resources over the entire biodiesel production process as 87 243.423 MJ and global warming potential as 4103.494 kg CO 2 equivalent.

Biochar↗

NASA NTRS1997

Organometallic Polymeric Conductors

For aerospace applications, the use of polymers can result in tremendous weight savings over metals. Suitable polymeric materials for some applications like EMI shielding, spacecraft grounding, and charge dissipation must combine high electrical conductivity with long-term environmental stability, good processability, and good mechanical properties. Recently, other investigators have reported hybrid films made from an electrically conductive polymer combined with insulating polymers. In all of these instances, the films were prepared by infiltrating an insulating polymer with a precursor for a conductive polymer (either polypyrrole or polythiophene), and oxidatively polymerizing the precursor in situ. The resulting composite films have good electrical conductivity, while overcoming the brittleness inherent in most conductive polymers. Many aerospace applications require a combination of properties. Thus, hybrid films made from polyimides or other engineering resins are of primary interest, but only if conductivities on the same order as those obtained with a polystyrene base could be obtained. Hence, a series of experiments was performed to optimize the conductivity of polyimide-based composite films. The polyimide base chosen for this study was Kapton. 3-MethylThiophene (3MT) was used for the conductive phase. Three processing variables were identified for producing these composite films, namely time, temperature, and oxidant concentration for the in situ oxidation. Statistically designed experiments were used to examine the effects of these variables and synergistic/interactive effects among variables on the electrical conductivity and mechanical strength of the films. Multiple linear regression analysis of the tensile data revealed that temperature and time have the greatest effect on maximum stress. The response surface of maximum stress vs. temperature and time (for oxidant concentration at 1.2 M) is shown. Conductivity of the composite films was measured for over 150 days in air at ambient temperature. The conductivity of the films dropped only half an order of magnitude in that time. Films aged under vacuum at ambient temperature diminished slightly in conductivity in the first day, but did not change thereafter. An experimental design approach will be applied to maximize the efficiency of the laboratory effort. The material properties (initial and long term) will also be monitored and assessed. The experimental results will add to the existing database for electrically conductive polymer materials. Attachments: 1) Synthesis Crystal Structure, and Polymerization of 1,2:5,6:9,10-Tribenzo-3,7,11,13-tetradehydro(14) annulene. 2) Reinvestigation of the Photocyclization of 1,4-Phenylene Bis(phenylmaleic anhydride): Preparation and Structure of (5)Helicene 5,6:9,10-Dianhydride. 3) Preparation and Structure Charecterization of a Platinum Catecholate Complex Containing Two 3-Ethynyltheophone Groups. and 4) Rigid-Rod Polymers Based on Noncoplanar 4,4'-Biphenyldiamines: A Review of Polymer Properties vs Configuration of Diamines.

Youngs, Wiley J.↗

DOE OSTI2021

BATPAC--VERSION 5.0

Argonne National Laboratory has worked on electrochemical energy storage for several decades. The focus on lithium-ion chemistries started in the early 1990s, developing new materials, synthesis methods, and performance characterizations. Sponsored by the U.S. Department of Energy, Energy Efficiency and Renewable Energy, Vehicle Technologies Office (DOE-EERE-VTO), Argonne has led with many advances. The experimental activities were complemented with multi-scale modeling that ranged from the atomic to the system (manufacturing processes and automobiles) level. The Battery Performance and Cost (BatPaC) model is a calculation method based on Microsoft¿ Office Excel spreadsheets that have been developed at Argonne for estimating the performance and manufacturing cost of lithium-ion batteries for electric-drive vehicles including hybrid-electrics (HEV), plug-in hybrids (PHEV) and pure electrics. The effort is being funded by the Vehicle Technology Office (VTO), which is part of the Energy Efficiency and Renewable Energy (EERE) office of the U.S. Department of Energy (USDOE). BatPaC was first developed in 2007, was subsequently peer-reviewed, and it has served Argonne researchers and the greater battery community in studying the impact of material properties on performance at the pack level. With further developments, the model now allows the design of cells and battery packs for automotive applications, to meet performance requirements (power, energy, recharge time), and estimates the cost of manufacturing the designed batteries. Since the cost depends on the materials he design, and the manufacturing process, this bottom-up model/tool enables the user to study their effects. Designed or the lithium-ion cell and battery researcher, BatPaC helps answer many questions by being 1.Transparent in the assumptions made and the method of calculation 2.Capable of designing a battery specifically for the requirements of an application 3.Constrained by the physical limitations that govern battery performance 4. A bottom-up calculation approach to account for every cost factors. BatPaC predicts the impact of promising materials (and their properties) on the performance metrics relevant for the different applications. Researchers can use the specific capacities and the half-cell voltages of a particular set of electrode materials to calculate the mass and volume of a cell to develop a model incorporating the properties of all the other materials in the cell and the design of the cell enclosure. These calculations not only reveal the impact of an improved material but also enable researchers to calculate the material properties that would be needed to meet the performance criteria of a full battery pack. With this information, researchers can provide he battery industry with realistic expectations that will help it more successfully advance novel battery technologies an Applications.

AHMED, SHABBIR↗

DOE OSTI2023

ESS-DIVE Unoccupied Aerial Systems (UAS) Reporting Format v1

Here we present documentation of the ESS-DIVE reporting format for Unoccupied Aerial System (UAS) data and metadata. This reporting format provides guidance to data contributors on how to store data to maximize their discoverability, facilitate their efficient reuse, and add value to individual datasets. For data users, the reporting format will better allow data repositories to optimize data search and extraction, and more readily integrate similar data into harmonized synthesis products. The reporting format provides templates and guidance for the reporting of metadata for UAS experimental campaigns, individual flights, platform and sensor description. To improve data access and discoverability, the reporting format proposes a data description scheme of Levels based on the degree of processing, where Level 0 includes raw data, through to Level 3 being derived data end products. A range of examples of data types for each Level are given, with suggested file naming schemes. The reporting format presented here is intended to form a foundation for future development that will accommodate new UAS technologies and approaches to data access and use in the future. The reporting format documentation is maintained and updated on the ESS-DIVE Community Space GitHub at https://github.com/ess-dive-community/essdive-uas. This data package is the first published version of this reporting format, and comprises a zip file of the complete content of https://github.com/ess-dive-community/essdive-uas v1.0. The zip contains the reporting format description, instructions and variable definitions in GitHub markdown language (*.md) and metadata templates in csv format. The reporting format is designed to be compatible with other ESS-DIVE formats, and it is specifically recommended that this reporting format be used in conjunction with the File-level metadata (FLMD) and comma separated values (csv) reporting formats for submission to the ESS-DIVE repository.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Critical Component/Technology Gap in 21 st Century Power Plant Gasification Based Polygeneration: Advanced Ceramic Membranes/Modules for Ultra Efficient Hydrogen (H 2 ) Production/Carbon Dioxide (CO 2 ) Capture for Coal-Based Polygeneration

The 21 st Century Power Plant Gasification Based Polygeneration power plant layout is a relatively straightforward retrofit of well-established ammonia synthesis technology to the baseline IGCC process and envisions co-production of power and chemicals from coal in the context of carbon capture. A Dual Stage Membrane Process (DSMP) for pre-combustion CO 2 capture in a coal fired IGCC power plant has been demonstrated by Media and Process Technology Inc (MPT) (DE-FE0013064) in bench-scale live gas testing at the NCCC. This work, however, highlighted the importance of permeate purge capability to deliver deep H 2 recovery at moderate pressures and high carbon capture performance. Further, in the area of warm gas processing, a permeate purgeable membrane support for a wide range of inorganic high-performance membrane materials (CMS, Pd-alloy, zeolite, ZIF, graphene, etc.) was not available and hence had been a common and significant barrier to their commercialization. Hence, the Critical Technology Gap to implementing the DSMP in the Polygeneration power plant and more broadly in advanced warm gas separation applications was the inability to permeate purge the membranes coupled with the lack of the availability of a high packing density scalable package design. To overcome this Critical Technology Gap, in this project, the primary objective was the development of a permeate purgeable full ceramic support for these high-performance inorganic membranes and the complementary high packing density housing. Our goal and approach were to extend our “candle filter” design to a “dual end open” package to enable permeate purge and scalability. Microporous ceramic membranes have been proven to be a low cost, stable material for high temperature applications under harsh environment. They are the leading support choice of researchers in advanced inorganic membrane development in applications such as pre-combustion CO 2 capture. The new 2nd Generation “dual end open” bundle developed in this project is a universal support for these existing and emerging inorganic membrane technologies that up to now have lacked a pathway out of the laboratory. The full ceramic permeate purgeable support represents a transformational technology and opens the door to commercialization of these advanced membrane materials in a wide array of mega scale commercial applications in gas (and liquid) processing under aggressive conditions not suited to conventional polymeric membranes.

01 COAL, LIGNITE, AND PEAT↗