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At least 73 records · Page 4

Metal-Free, Oxidative Condensation of Heteroaryl- and Aryl Carbaldehydes towards Functionalized Carbonitriles

Functionalization of pyridines with the carbonitrile group for advanced cyclization reactions routinely incorporates metals, toxic oxidants, and cyanide reagents, often in linear synthetic sequences. Here, motivated by the strategic need of a heteroaryl carbonitrile synthon for further elaboration, we disclose an efficient, metal-free, one-pot reaction sequence that uses ammonium acetate as the nitrogen source and bis-acetoxyiodobenzene as the oxidant with low loadings. The developed method tolerates a diverse substrate scope including heteroaryl, aryl, and alkyl substrates with similar efficiency and expands the practitioner's reaction. Method development, optimization, substrate scope, preliminary mechanistic observations, competition experiments, and a scale up reaction are delineated herein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Catalytic Interconversion of Ammonia and Dinitrogen at Base Metals

Best known as a fertilizer, ammonia is also a carbon-free fuel that produces only benign byproducts, nitrogen and water. Moreover, the synthesis of ammonia from water and nitrogen in the air can be used to store energy from renewable, yet intermittent power sources such as solar and wind. This work develops new molecular electrocatalysts to efficiently extract electrical energy from ammonia, a process which currently is underdeveloped. These studies inspire complementary electrochemical approaches for the synthesis of ammonia from nitrogen by coupling it with the protons ultimately to be derived from acidified water. Careful mechanistic studies that outline the molecular steps involved in these chemical transformations will inform the design of new classes efficient catalysts that interconvert ammonia and nitrogen. Importantly, this study targets molecular electrocatalysts with inexpensive, Earth abundant metals such as iron and copper, consistent with the sustainable use and synthesis of ammonia.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MULTI-TECHNIQUE CHARACTERIZATION OF SUPERCONDUCTING MATERIALS FOR PARTICLE ACCELERATOR APPLICATIONS

We investigated the performance limitations of superconducting radio-frequency (SRF) cavities and materials using multiple experimental techniques. In particular, this study focuses on understanding the surface properties of nitrogen-doped Nb cavities and super?conducting thin films with higher Tc such as Nb3Sn. The main goal of this work is to use different techniques to better understand each aspect of the complex loss mechanism in superconductors to further improve the already highly efficient SRF cavities. Nitrogen doping applied to a Nb SRF cavity significantly improves the quality factor Q0 compared to a conventional Nb cavity, at an expense of reduced maximum accelerating gradient. The early quench mechanism was analyzed by using temperature maps before and during the quenching. The temperature maps revealed insignificant heating before the quench, and we concluded that nitrogen doping reduces critical magnetic fields in local regions, leading to premature quenching. To understand the origin of the increasing Q0 with the rf field, the density of states (DOS) of cold spots from nitrogen-doped and standard cavities were measured and analyzed using scanning tunneling microscopy. The results suggested that nitrogen doping reduces the spatial inhomogeneity of superconducting properties and shrinks the metallic suboxide layers, which tunes the DOS in such a way as to produce the field-induced reduction in the surface resistance. To characterize SRF thin films, an experimental setup for measuring a coplanar waveguide (CPW) resonator was developed and tested. A surface impedance measurement of the Nb film showed good agreement with the BCS calculation. The preliminary results from measurements of Nb3Sn and NbTiN films are also presented here. The nonlinear Meissner effect was investigated in Nb3Sn film CPW resonators by mea?suring the resonant frequency as a function of a parallel magnetic field. Contrary to a conventional quadratic dependence of the penetration depth ?(B) on the applied magnetic field B, as expected in s-wave superconductors, nearly a linear increase of ?(B) with B was observed. It was concluded that this behavior of ?(B) is due to weakly linked grain bound?aries on the polycrystalline Nb3Sn films, which can mimic the NLME expected in a clean d-wave superconductor.

Makita, Junki↗

Efficiency and Capacity Performance of a Stirling-Cycle Water-to-Water Heat Pump

The performance of a 10 kW (2.8 ton) heat pump has been modeled in preparation for evaluation in a controlled-atmosphere psychrometric facility. The heat pump uses an electrically driven Stirling engine with nitrogen as a working fluid. The appropriate standards for testing are ANSI/AHRI/ASHRAE ISO Standard 13256-2:1998 (RA 2012), Water-Source Heat Pumps—Testing and Rating for Performance—Part 2: Water-to-Water and Brine-to-Water Heat Pumps. The heating and cooling efficiency and capacity of the device has been modeled at different hot and cold sink temperatures spanning a wide range of possible operating conditions. The heat pump was designed for a seasonal efficiency energy ratio (SEER) of 22. The high efficiency of this product coupled with the use of nitrogen as a working fluid makes it an important tool for the decarbonization of residential, commercial, and industrial HVAC&R applications.

Kowalski, Steve↗

Development of High-QE GaN Photodectors for Liquid Noble Particle Detectors

Detection of the handful of photons generated when a dark matter particle interacts in a liquid Xenon detector requires a new type of photodetector with very high detection efficiency at ultraviolet wavelengths, very low radioactive backgrounds, and essentially no measureable readout noise (achieved with devices with high intrisic gain). Such devices would find wide applicability to not only high energy physics experiments, but to a number of commercial applications including, e.g., biomedical imaging of fluorescent tags. We developed photodetectors based on amorphous GaN thin film structures (photocathodes) grown by molecular beam epitaxy on quartz windows. We also developed approaches to integrate these photocathode device structures with vacuum electron multipliers. All materials and fabrication techniques were developed to minimize radioactive backgrounds in materials, so these detectors could be used for very low count rate experiments, such as the future liquid-Xenon dark matter detectors, and future liquid-Argon neutrino detectors. We demonstrated growth of very high quantum efficiency amorphous GaN cathodes grown on a number of different substrates (Stainless steel, p-Silicon) reaching detection efficiencies of 80% at 220nm. The key to this growth was to use nitrogen plasma-assistend MBEs and very low growth temperatures. We also discovered that thinner structures (e.g.,40nm a-GaN thin films) had the best performance. We successfully demonstrated techniques for the vacuum transfer of these photocathode structures to a novel chamber that used hydraulics and bellow to form a cold indium bond needed to integrate these cathodes into sealed-tube devices. A complete, stand-along, device could not be completed during this proposal period due to difficulties in growing structures on the thick quartz window. Subsequent work is aimed at addressing this difficulty, by growing a buffer layer on the quartz substrate.

07 ISOTOPE AND RADIATION SOURCES↗

Characterization of ferredoxins involved in electron transfer pathways for nitrogen fixation implicates differences in electronic structure in tuning 2[4Fe 4S] Fd activity

Ferredoxins (Fds) are small proteins which shuttle electrons to pathways like biological nitrogen fixation. Physical properties tune the reactivity of Fds with different pathways, but knowledge on how these properties can be manipulated to engineer new electron transfer pathways is lacking. Recently, we showed that an evolved strain of Rhodopseudomonas palustris uses a new electron transfer pathway for nitrogen fixation. This pathway involves a variant of the primary Fd of nitrogen fixation in R. palustris, Fer1, in which threonine at position 11 is substituted for isoleucine (Fer1 T11I ). To understand why this substitution in Fer1 enables more efficient electron transfer, we used in vivo and in vitro methods to characterize Fer1 and Fer1 T11I . Electrochemical characterization revealed both Fer1 and Fer1 T11I have similar redox transitions (–480 mV and – 550 mV), indicating the reduction potential was unaffected despite the proximity of T11 to an iron-sulfur (Fe—S) cluster of Fer1. Additionally, disruption of hydrogen bonding around an Fe—S cluster in Fer1 by substituting threonine with alanine (T11A) or valine (T11V) did not increase nitrogenase activity, indicating that disruption of hydrogen bonding does not explain the difference in activity observed for Fer1 T11I . Electron paramagnetic resonance spectroscopy studies revealed key differences in the electronic structure of Fer1 and Fer1 T11I , which indicate changes to the high spin states and/or spin-spin coupling between the Fe—S clusters of Fer1. Finally, our data implicates these electronic structure differences in facilitating electron flow and sets a foundation for further investigations to understand the connection between these properties and intermolecular electron transfer.

59 BASIC BIOLOGICAL SCIENCES↗

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using the harmonic approximation (HA), which requires determination of critical states a priori. Here, we use neural networks to efficiently sample and directly calculate the free energy surface (FES) of a prototypical heterogeneous catalysis reaction—the dissociation of molecular nitrogen on ruthenium—at density-functional-theory-level accuracy. We find that the vibrational entropy of surface atoms, often neglected in HA for transition metal catalysts, contributes significantly to the reaction barrier. The minimum free energy path for dissociation reveals an “on-top” adsorbed molecular state prior to the transition state. While a previously reported flat-lying molecular metastable state can be identified in the potential energy surface, it is absent in the FES at relevant reaction temperatures. Finally, these findings demonstrate the importance of identifying critical points self-consistently on the FES for reactions that involve considerable entropic effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Calcium-mediated nitrogen reduction for electrochemical ammonia synthesis

Ammonia (NH 3 ) is a key commodity chemical for the agricultural, textile and pharmaceutical industries, but its production via the Haber–Bosch process is carbon-intensive and centralized. Alternatively, an electrochemical method could enable decentralized, ambient NH 3 production that can be paired with renewable energy. The first verified electrochemical method for NH 3 synthesis was a process mediated by lithium (Li) in organic electrolytes. So far, however, elements other than Li remain unexplored in this process for potential benefits in efficiency, reaction rates, device design, abundance and stability. In our demonstration of a Li-free system, we found that calcium can mediate the reduction of nitrogen for NH 3 synthesis. Here we verified the calcium-mediated process using a rigorous protocol and achieved an NH 3 Faradaic efficiency of 40 ± 2% using calcium tetrakis(hexafluoroisopropyloxy)borate (Ca[B(hfip) 4 ] 2 ) as the electrolyte. Our results offer the possibility of using abundant materials for the electrochemical production of NH 3 , a critical chemical precursor and promising energy vector

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Understanding the ignition process and flame structure of conventional and oxygenated fuels under engine relevant conditions – An optical study

Renewably generated synthetic fuels such as poly-oxymethylene ethers (OME) have a significant potential to effectively break the soot-NOX trade-off in compression ignition engines by using exhaust gas recirculation (EGR) to maintain low nitrogen oxide (NOX) emissions while maintaining good efficiency and simultaneously contributing to circular carbon economy. However, owing to the fundamental differences in properties of OME when compared to fossil-based diesel fuels, it is critical to fully understand its ignition and combustion phenomenology to take advantage of this fuel to its utmost potential. In this context, this work outlines the results of a systematic experimental study performed in a heavy-duty, single-cylinder, optical engine probing the spatial and temporal progression of fuel decomposition and ignition behavior of OME when compared to n-dodecane, a diesel-fuel surrogate. Thermodynamic analysis and optical diagnostics techniques including simultaneous HCHO-PLIF and OH-PLIF complemented by high-speed OH* chemiluminescence were employed along with parametric sweeps of intake temperature and EGR dilution rates. OME does not exhibit any observable low temperature heat release irrespective of the ambient oxygen concentration. Differences in the observed diffusive flame structure such as longer flame lift-off length, less pronounced combustion recession, faster premixed burn at ignition (“volumetric” ignition), non-sooting behavior suggest that the inherent presence of fuel-bound oxygen in OME can skew the air-fuel ratio (AFR) distribution within the jet thereby reducing the reliance of combustion on mixing and air entrainment. This leads to rapid late-cycle oxidation leading to shorter combustion duration and favorable combustion phasing. Results also suggest that OME exhibits relatively weak negative temperature coefficient (NTC) behavior, however, the OME fuel-decomposition kinetic-pathways produce significant concentration of HCHO, which might be erroneously interpreted as a product of cool-flames.

Air-fuel ratio↗

Chemical looping based ammonia production - A promising pathway for production of the noncarbon fuel

Ammonia, primarily made with Haber–Bosch process developed in 1909 and winning two Nobel prizes, is a promising noncarbon fuel for preventing global warming of 1.5 °C above pre-industrial levels. However, the undesired characteristics of the process, including high carbon footprint, necessitate alternative ammonia synthesis methods, and among them is chemical looping ammonia production (CLAP) that uses nitrogen carrier materials and operates at atmospheric pressure with high product selectivity and energy efficiency. To date, neither a systematic review nor a perspective in nitrogen carriers and CLAP has been reported in the critical area. So, this work not only assesses the previous results of CLAP but also provides perspectives towards the future of CLAP. It classifies, characterizes, and holistically analyzes the fundamentally different CLAP pathways and discusses the ways of further improving the CLAP performance with the assistance of plasma technology and artificial intelligence (AI).

30 DIRECT ENERGY CONVERSION↗

Unbalancing Symbiotic Nitrogen Fixation: Can We Make Effectiveness More Effective?

One of the most critical uses of carbon fuels is in generating nitrogen fertilizer. Atmospheric dinitrogen is too stable to be used directly by plants, so plants need other chemical forms of nitrogen. Nitrogen fertilizer production uses ~4% of the world’s natural gas. Making N fertilizers leverages methane’s energy content by enabling additional energy to be captured into food and fiber through increased photosynthesis. Manufacturing fertilizer is essential—without it there would only be enough combined nitrogen to feed ~3 billion of the world’s ~7 billion people. How to alter this addiction is not obvious, but the best chance to secure substantial and sustainable amounts of future N might be through symbiotic nitrogen fixation (SNF). SNF describes mutualistic interactions where nitrogen-fixing bacteria provide fixed nitrogen to their plant hosts, freeing them from the need for nitrogen fertilizers. SNF already occurs on a large scale; "biological nitrogen” contributes about 5 Tg N/yr to American agriculture, a quarter of the nitrogen needed. Improving SNF and replacing inorganic fertilizers are both important goals in establishing sustainable and more energy-efficient farming. SNF has been used in agriculture for millennia, largely by using legumes like beans or alfalfa in mixed cropping systems. Legume SNF occurs in root nodules, organs that develop after a growing root is infected by bacteria called rhizobia. In the plant cells of a legume nodule, specialized forms of rhizobia fix nitrogen and can produce enough ammonia to supply the growing plant. The exchange of photosynthetically derived plant carbon compounds for nitrogen reduced by the bacteria is the engine that drives the symbiosis. Important details about the organization of development and metabolism in SNF remain to be determined, such as how plant and bacterial metabolism are coordinated as nitrogen is being fixed and what governs the overall level of nitrogen fixation. Most bacterial mutations that affect SNF completely block fixation (e.g. are Fix – ), providing a limited window into the feedback interactions that must be part of the process. We have investigated an unusual mutant of Sinorhizobium meliloti, a symbiotic partner of alfalfa, that fixes dinitrogen at a normal rate (i.e., it is Fix + ) but is not effective in supporting plant growth (i.e., it is ineffective or Eff – ). We have shown that the mutant has a specific mutation in the glnD gene, which codes for a protein that regulates the bacterial response to nitrogen stress, among other key pathways. A Fix + Eff – phenotype contains an unavoidable puzzle—how is it possible for the bacteria to fix nitrogen at a normal rate and without benefiting the nitrogen starved plant host? After eliminating other possibilities, we proposed that the bacteria synthesize a nitrogen-containing compound that the plant can’t use so that acquiring this compound does not relieve plant nitrogen stress. Extracts of nodules made by glnD mutant strains have high concentrations of pyruvate canaline oxime (PCO), a derivative of the plant defensive compound canaline, a toxic analog of ornithine, an amino acid. Many legumes produce canaline and the related arginine mimic canavanine. For reasons we do not yet understand, the mutation in glnD appears to trigger significant overproduction of canaline in a defense response that leads to substantial synthesis of PCO. We expected the bacteria to be able to use PCO, but we have not been able to grow S. meliloti on PCO under several conditions. PCO thus appears to be a metabolic dead end for both the plant and bacteria. We also examined bacterial catabolic pathways that degrade arginine and canavanine and showed that mutation of these did not alter the symbiosis in an obvious way. In related experiments to examine the metabolic development of root nodules, we carried out an ambitious experiment to simultaneously measure metabolites and protein changes during nodule maturation. For these experiments we used a related symbiotic interaction between S. medicae and Medicago truncatula. M. truncatula has a simpler genome than alfalfa so we could identify plant proteins based on predictions from the DNA sequence. Nodules formed on Medicago grow linearly, with the least mature tissues at the tip. Because development of nitrogen fixation is accompanied by the production of the pigmented plant oxygen carrier protein leghemoglobin, we were able to locate and manually separate the tip, transitional, and mature nitrogen-fixing regions from each other. Advances in proteomic and metabolomic techniques allowed us to analyze these tissues from a pool of as few as 10 nodules. We observed correlated transitions of various enzymes in the plant and bacterial proteomes from those characteristic of free-living metabolism to the microaerobic metabolism of the nitrogen-fixing tissues. The metabolome could not be separated into plant and bacterial domains but was consistent with this overall transition. A subsequent paper examined proteolysis in nodule bacteria. Protein turnover in mature regions of the nodule is significant. We were able to show complexes between various proteins and important proteases, using precipitation capture techniques to isolate the proteases and sensitive proteomic analysis to reveal the associated proteins.

09 BIOMASS FUELS↗

Effect of using a nitrogen atmosphere on enzyme hydrolysis at high corn stover loadings in an agitated reactor

A comprehensive review of the literature shows that enzyme hydrolysis efficiency decreases with increased solids loadings at constant enzyme:cellulose ratios for pretreated lignocellulosic substrates. In seeking a mechanistic explanation for this phenomenon, we found that a nitrogen atmosphere enhances enzyme hydrolysis and minimizes the decrease in glucose yields as solids loadings are increased in an agitated bioreactor. Further, for liquid hot water pretreated corn stover, at solids loadings of both 100 and 200 g/L and hydrolyzed for 72 hr in a 1 L bioreactor at pH 5.0 with 3.6 mg protein per g biomass, glucose yields were 55% in a nitrogen atmosphere versus 45% in air with agitation and about 34% without agitation. While mixing promotes biomass/enzyme contact and disperses sugars released during hydrolysis that would otherwise cause product inhibition, nitrogen gas displaces air, avoiding deactivation of cellulases by oxygen. The nitrogen effect points to a facile approach of enhancing hydrolysis at high solids loadings.

09 BIOMASS FUELS↗

Broadband Light Extraction from Near-Surface NV Centers Using Crystalline-Silicon Antennas

We use crystalline silicon (Si) antennas to efficiently extract broadband single-photon fluorescence from shallow nitrogen-vacancy (NV) centers in diamond into free space. Our design features relatively easy-to-pattern high-index Si resonators on the diamond surface to boost photon extraction by overcoming total internal reflection and Fresnel reflection at the diamond-air interface and providing modest Purcell enhancement, without etching or otherwise damaging the diamond surface. In simulations, ∼17 times more single photons are collected from a single NV center compared to the case without the antenna; in experiments, we observe an enhancement of ∼9 times, limited by spatial alignment between the NV and the antenna. Furthermore, our approach can be readily applied to other color centers in diamond, and more generally to the extraction of light from quantum emitters in wide-bandgap materials.

Antennas↗

Thermal and Electrical Properties of Isocyanate Derived Organic Aerogels for Cryogenic Insulation Applications

The use and storage of cryogens such as liquefied nitrogen, helium, hydrogen among others requires reliable and efficient thermal insulation systems. Passive insulation from high performance materials that are well-known for their inherent low thermal conductivity would reduce the overall costs involved in design, manufacture and maintenance of such systems. One such class of materials are referred to as aerogels. These materials are known for their low density, high mesoporosity, high surface areas, low thermal conductivity and high acoustic impedance. Aerogels were invented by S.S. Kistler in 1931 and the most common type are those made of silica. However, the inherent fragility of silica aerogels makes them hard to mass produce, and therefore applications have been limited. A major breakthrough was introduced by our team almost 20 years ago with the invention of polymer crosslinked silica aerogels. Those materials shifted attention to all-polymer aerogels that have overcome all fragility issues associated with their inorganic counterparts. This study focuses on such polymeric aerogels that can be mass produced as large monoliths while maintaining the low thermal conductivity of traditional silica aerogels over a wide temperature range. Manufacturing flexibility of polymeric aerogels allows fabrication of blocks and sheets that can be applied in various configurations to insulate cryogenic and superconducting devices. The thermal conductivity with 80 K and room temperature boundary are reported as well as other properties (electrical), that need to be considered when designing devices for cryogenic applications.

Churu, Gitogo↗

Advanced Electrocatalysis for Energy and Environmental Sustainability via Water and Nitrogen Reactions

Abstract Clean and efficient energy storage and conversion via sustainable water and nitrogen reactions have attracted substantial attention to address the energy and environmental issues due to the overwhelming use of fossil fuels. These electrochemical reactions are crucial for desirable clean energy technologies, including advanced water electrolyzers, hydrogen fuel cells, and ammonia electrosynthesis and utilization. Their sluggish reaction kinetics lead to inefficient energy conversion. Innovative electrocatalysis, i.e., catalysis at the interface between the electrode and electrolyte to facilitate charge transfer and mass transport, plays a vital role in boosting energy conversion efficiency and providing sufficient performance and durability for these energy technologies. Herein, a comprehensive review on recent progress, achievements, and remaining challenges for these electrocatalysis processes related to water (i.e., oxygen evolution reaction, OER, and oxygen reduction reaction, ORR) and nitrogen (i.e., nitrogen reduction reaction, NRR, for ammonia synthesis and ammonia oxidation reaction, AOR, for energy utilization) is provided. Catalysts, electrolytes, and interfaces between the two within electrodes for these electrocatalysis processes are discussed. The primary emphasis is device performance of OER‐related proton exchange membrane (PEM) electrolyzers, ORR‐related PEM fuel cells, NRR‐driven ammonia electrosynthesis from water and nitrogen, and AOR‐related direct ammonia fuel cells.

Li, Yi↗

The Catalytic Reduction of Dinitrogen Under Mild Conditions (Final Report)

In order to use molecular hydrogen as an alternative to fossil fuels, large quantities of hydrogen (or protons and electrons) would have to be generated from water using a method based on solar energy and stored as a molecule in which hydrogen is a high weight percentage. The hydrogen must then be generated as needed from the form in which it is stored. An attractive molecule for this purpose is ammonia (~17% hydrogen by weight). Among the many problems that must be addressed for a successful implementation of this approach in the long term is the reduction of nitrogen catalytically to ammonia with protons and electrons under mild conditions, a goal that is addressed in this proposal. The first abiological catalytic reduction of N 2 to NH 3 by protons and electrons under mild conditions (22 °C and 1 atm) employed molybdenum catalysts, [(HIPTNCH 2 CH 2 ) 3 N]Mo (HIPTN 3 N 3- ), where HIPT (hexaisopropylterphenyl) is 3,5- (2,4,6-i-Pr 3 C 6 H 2 ) 2 C 6 H 3 . A total of approximately four turnovers (to give a maximum of eight equivalents of ammonia) along with approximately one equivalent of hydrogen per N 2 reduced, were found. A limitation of this catalytic approach is loss of the ligand from the metal. This project is aimed at developing a complex that contains a ligand that will not be removed from the metal. A macrocyclic TREN-based ligand of this type has been synthesized recently. The project is aimed at making similar ligands and molybdenum complexes that contain them and testing the new catalysts for catalytic reduction of dinitrogen. The results of these investigations will help guide further design of ligands for more efficient reduction of nitrogen to ammonia and ultimately an integrated device in which protons and electrons are generated using solar energy and employed to reduce nitrogen to ammonia using molybdenum catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗