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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Nonlinear light generation in topological nanostructures

Topological photonics has emerged as a route to robust optical circuitry protected against disorder and now includes demonstrations such as topologically protected lasing and single-photon transport. Recently, nonlinear optical topological structures have attracted special theoretical interest, as they enable tuning of topological properties by a change in the light intensity and can break optical reciprocity to realize full topological protection. However, so far, non-reciprocal topological states have only been realized using magneto-optical materials and macroscopic set-ups with external magnets, which is not feasible for nanoscale integration. Here we report the observation of a third-harmonic signal from a topologically non-trivial zigzag array of dielectric nanoparticles and the demonstration of strong enhancement of the nonlinear photon generation at the edge states of the array. The signal enhancement is due to the interaction between the Mie resonances of silicon nanoparticles and the topological localization of the electric field at the edges. The system is also robust against various perturbations and structural defects. Furthermore, we show that the interplay between topology, bi-anisotropy and nonlinearity makes parametric photon generation tunable and non-reciprocal. Conclusively, our study brings nonlinear topological photonics concepts to the realm of nanoscience.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Ligand Desorption and Fragmentation in Oleate-Capped CdSe Nanocrystals under High-Intensity Photoexcitation

Semiconductor nanocrystals (NCs) offer prospective use as active optical elements in photovoltaics, light-emitting diodes, lasers, and photocatalysts due to their tunable optical absorption and emission properties, high stability, and scalable solution processing, as well as compatibility with additive manufacturing routes. Over the course of experiments, during device fabrication, or while in use commercially, these materials are often subjected to intense or prolonged electronic excitation and high carrier densities. The influence of such conditions on ligand integrity and binding remains underexplored. Here, in this study, we expose CdSe NCs to laser excitation and monitor changes in oleate that is covalently attached to the NC surface using nuclear magnetic resonance as a function of time and laser intensity. Higher photon doses cause increased rates of ligand loss from the particles, with upward of 50% total ligand desorption measured for the longest, most intense excitation. Surprisingly, for a range of excitation intensities, fragmentation of the oleate is detected and occurs concomitantly with formation of aldehydes, terminal alkenes, H 2 , and water. After illumination, NC size, shape, and bandgap remain constant although low-energy absorption features (Urbach tails) develop in some samples, indicating formation of substantial trap states. The observed reaction chemistry, which here occurs with low photon to chemical conversion efficiency, suggests that ligand reactivity may require examination for improved NC dispersion stability but can also be manipulated to yield desired photocatalytically accessed chemical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Solution-phase p-type doping of highly enriched semiconducting single-walled carbon nanotubes for thermoelectric thin films

Single-walled carbon nanotubes (SWCNTs) are attractive materials for next-generation energy-harvesting technologies, including thermoelectric generators, due to their tunable opto-electronic properties and high charge carrier mobilities. Controlling the Fermi level within these unique 1D nanomaterials is often afforded by charge transfer interactions between SWCNTs and electron or hole accepting species. Conventional methods to dope SWCNT networks typically involve the diffusion of molecular redox dopant species into solid-state thin films, but solution-phase doping could potentially provide routes and/or benefits for charge carrier transport, scalability, and stability. Here, we develop a methodology for solution-phase doping of polymer-wrapped, highly enriched semiconducting SWCNTs using a p-type charge transfer dopant, F4TCNQ. This allows doped SWCNT inks to be cast into thin films without the need for additional post-deposition doping treatments. We demonstrate that the introduction of the dopant at varying stages of the SWCNT dispersion process impacts the ultimate thermoelectric performance and observe that the dopant alters the polymer selectivity for semiconducting vs metallic SWCNTs. In contrast to dense semiconducting polymer films, where solution-phase doping typically leads to disrupted morphologies and poorer TE performance than solid-state doping, thin films of solution-doped s-SWCNTs perform similarly to their solid-state doped counterparts. Interestingly, our results also suggest that solution-phase F4TCNQ doping leads to fully ionized and dimerized F4TCNQ anions in solid-state films that are not observed in films doped with F4TCNQ after deposition. Our results provide a framework for the application of solution-phase doping to a broad array of high-performance SWCNT-based thermoelectric materials and devices that may require high-throughput deposition techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Entropic order parameters in weakly coupled gauge theories

The entropic order parameters measure in a universal geometric way the statistics of non-local operators responsible for generalized symmetries. In this article, we compute entropic order parameters in weakly coupled gauge theories. To perform this computation, the natural route of evaluating expectation values of physical (smeared) non-local operators is prevented by known difficulties in constructing suitable smeared Wilson loops. We circumvent this problem by studying the smeared non-local class operators in the enlarged non-gauge invariant Hilbert space. This provides a generic approach for smeared operators in gauge theories and explicit formulas at weak coupling. In this approach, the Wilson and ’t Hooft loops are labeled by the full weight and co-weight lattices respectively. We study generic Lie groups and discuss couplings with matter fields. Smeared magnetic operators, as opposed to the usual infinitely thin ones, have expectation values that approach one at weak coupling. The corresponding entropic order parameter saturates to its maximum topological value, except for an exponentially small correction, which we compute. On the other hand, smeared ’t Hooft loops and their entropic disorder parameter are exponentially small. We verify that both behaviors match the certainty relation for the relative entropies. In particular, we find upper and lower bounds (that differ by a factor of 2) for the exact coefficient of the linear perimeter law for thin loops at weak coupling. This coefficient is unphysical/non-universal for line operators. We end with some comments regarding the RG flows of entropic parameters through perturbative beta functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

III–V Solar Cells Grown on Unpolished and Reusable Spalled Ge Substrates

Substrate reuse offers a promising route toward enabling high-efficiency III-V solar cells to become cost-competitive for one-sun terrestrial applications. In this study, Ge films were spalled using an electroplated Ni stressor layer, and the fracture surface was characterized. Initial heteroepitaxial GaAs films grown on spalled Ge substrates by hydride vapor phase epitaxy were found to be single crystal with nearly equivalent growth rates between growth on epi-ready and unpolished spalled Ge substrates. We show the first demonstration of III-V solar cells (GaInAsP, E g ~ 1.7 eV) grown on unpolished spalled Ge substrates to assess the viability of substrate reuse. We demonstrate equivalent performance for a solar cell grown on spalled Ge and on a coloaded epi-ready Ge substrate, despite the residual roughness on the spalled Ge substrate and the lack of any substrate surface preparation. This initial demonstration of combining substrate reuse with the ability to grow III-V solar cells using a high growth rate and high throughput deposition process is a promising step toward low-cost III-V photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2016

Assessing the concept of structure sensitivity or insensitivity for sub-nanometer catalyst materials

In this report the nature of the nano-catalyzed hydrogenation of ethylene, yielding benchmark information pertaining to the concept of structure sensitivity/insensitivity and its applicability at the bottom of the catalyst particle size-range, is explored with experiments on size-selected Ptn (n = 7–40) clusters soft-landed on MgO, in conjunction with first-principles simulations. As in the case of larger particles both the direct ethylene hydrogenation channel and the parallel hydrogenation–dehydrogenation ethylidyne-producing route must be considered, with the fundamental uncovering that at the < 1 nm size-scale the reaction exhibits characteristics consistent with structure sensitivity, in contrast to the structure insensitivity found for larger particles. In this size-regime, the chemical properties can be modulated and tuned by a single atom, reflected by the onset of low temperature hydrogenation at T > 150 K catalyzed by Pt n (n ≥ 10) clusters, with maximum room temperature reactivity observed for Pt 13 using a pulsed molecular beam technique. Structure insensitive behavior, inherent for specific cluster sizes at ambient temperatures, can be induced in the more active sizes, e.g. Pt 13 , by a temperature increase, up to 400 K, which opens dehydrogenation channels leading to ethylidyne formation. This reaction channel was, however found to be attenuated on Pt 20 , as catalyst activity remained elevated after the 400 K step. Pt 30 displayed behavior which can be understood from extrapolating bulk properties to this size range; in particular the calculated d-band center. In the non-scalable sub-nanometer size regime, however, precise control of particle size may be used for atom-by-atom tuning and manipulation of catalyzed hydrogenation activity and selectivity.

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

Orientation-independent room temperature optical 13 C hyperpolarization in powdered diamond

Dynamic nuclear polarization via contact with electronic spins has emerged as an attractive route to enhance the sensitivity of nuclear magnetic resonance beyond the traditional limits imposed by magnetic field strength and temperature. Among the various alternative implementations, the use of nitrogen vacancy (NV) centers in diamond—a paramagnetic point defect whose spin can be optically polarized at room temperature—has attracted widespread attention, but applications have been hampered by the need to align the NV axis with the external magnetic field. We overcome this hurdle through the combined use of continuous optical illumination and a microwave sweep over a broad frequency range. As a proof of principle, we demonstrate our approach using powdered diamond with which we attain bulk 13 C spin polarization in excess of 0.25% under ambient conditions. Remarkably, our technique acts efficiently on diamond crystals of all orientations and polarizes nuclear spins with a sign that depends exclusively on the direction of the microwave sweep. Our work paves the way toward the use of hyperpolarized diamond particles as imaging contrast agents for biosensing and, ultimately, for the hyperpolarization of nuclear spins in arbitrary liquids brought in contact with their surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Synthesis and characterization of Cr doped CoFe{sub 2}O{sub 4}

Polycrystalline samples of pure and Cr-doped cobalt ferrite (CoFe{sub 2}O{sub 4} and CoCrFeO{sub 4}) were prepared by solid state reaction route method. X-ray diffraction pattern infers that both the samples are in single phase with Fd3m space group. Slight reduction in the lattice parameter of CoCrFeO{sub 4} has been observed as compared to CoFe{sub 2}O{sub 4}. The dielectric dispersion has been explained on the basis of Fe{sup 2+} ↔ Fe{sup 3+} hopping mechanism. The polarizations at lower frequencies are mainly attributed to electronic exchange between Fe{sup 2+} ↔ Fe{sup 3+} ions on the octahedral site in the ferrite lattice. In the present system a part from n-type charge carrier (Fe{sup 3+}/Fe{sup 2+}), the presence of (Co{sup 3+}/Co{sup 2+}) ions give rise to p-type charge carrier. Therefore in addition to n-type charge carrier, the local displacement of p-type charge carrier in direction of external electric field also contributes to net polarization. However, the dielectric constant and loss tangent of CoCrFeO{sub 4} are found to be lower than CoFe{sub 2}O{sub 4} and is attributed to the availability of ferrous ion. CoCrFeO{sub 4} have less amount of ferrous ion available for polarization as compared to that of CoFe{sub 2}O{sub 4}. The impedance spectra reveal a grain interior contribution to the conduction process.

36 MATERIALS SCIENCE↗
DOE OSTI2019

In situ TEM observation of neck formation during oriented attachment of PbSe nanocrystals

Oriented attachment of nanocrystals is an important route to constructing epitaxially-connected nanocrystal superlattices for various applications. During oriented attachment of semiconductor nanocrystals, neck can be formed between nanocrystals and it strongly influences the properties of the resulting superlattice. However, the neck formation mechanism is poorly understood. Here, we use in situ liquid cell transmission electron microscopy to directly observe the initiation and growth of homoepitaxial necks between PbSe nanocrystals with atomic details. We find that neck initiation occurs slowly (~ 10 s) when two nanocrystals approach to each other within an edge-to-edge distance of 0.6 nm. During neck initiation, Pb and Se atoms defuse from other facets into the gap, forming “dynamic reversible” filaments. Once the filament (neck) width is larger than a critical size of 0.9 nm, it gradually (15 s) widens into a 3-nm-wide neck. The atomic structure of the neck is further obtained using ex situ aberration-corrected scanning TEM imaging. Neck initiation and growth mechanisms are elucidated with density functional theory calculations. As a result, our direct unveiling of the atomic pathways of neck formation during oriented attachment shed light into the fabrication of nanocrystal superlattices with improved structural order and electronic properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Tetragonal BaCoO 3 : A Co 4+ Ferromagnetic Mott Insulator

We report the stabilization of the metastable body-centered tetragonal (BCT) phase of BaCoO 3 (BCT-BaCoO 3 ) under high-pressure (15 GPa) and hightemperature (1200 °C) conditions using a mixture precursor. This double perovskite adopts the EuTiO 3 -type structure (space group I4/mcm), as confirmed by powder Xray diffraction and high-resolution STEM. X-ray photoelectron spectroscopy indicates a predominant Co 4+ oxidation state without detectable oxygen vacancies. Magnetization and heat capacity measurements reveal ferromagnetic ordering at T C ∼ 107 K, attributable to the BCT-BaCoO 3 phase. Above this temperature, the mixed-phase sample exhibits Curie−Weiss paramagnetism, a low-spin to high-spin crossover upon cooling, and a possible intermediate-spin state at elevated temperatures. Resistivity data indicates insulating behavior with weak magnetoresistance. DFT and DFT + DMFT calculations suggest that the insulating state originates from an orbitally selective transition sensitive to the nominal valence of the Co-d shell. The metastable BCT-BaCoO 3 phase cannot be retained in pure form at ambient pressure but can be stabilized by embedding it in a disordered mixture, offering a potential route to discover and preserve other high-pressure phases under ambient conditions.

Magnetic properties↗
DOE OSTI2020

Catalytic consequences of hydrogen addition events and solvent-adsorbate interactions during guaiacol-H 2 reactions at the H 2 O-Ru(0 0 0 1) interface

Catalytic reactions of biomass-derived phenolics and H 2 occur on transition metal surfaces via competitive C–O cleavage and ring saturation pathways, with both requiring multiple hydrogen addition events before forming their respective rate limiting transition states. These events are markedly affected by solvent chemical identity, with polar protic solvents ionizing hydrogen adatoms (H*) to interfacial protons (H + ) and opening up new catalytic routes. Here, we establish the reaction coordinate space for guaiacol-H 2 reactions on Ru(0 0 0 1) using density functional theory and describe the atomic-scale effect of a polar protic solvent, H 2 O. Coupled H + and H* attack leads to quasi-equilibrated enol and keto intermediates as the precursors for C–O cleavage and ring saturation, respectively. For C–O cleavage, H 2 O solvent enables a lower energy pathway via concomitant transfer of the hydroxyl H + to the methoxy oxygen during C–OCH 3 cleavage, forming a charge separated [Ru(s)–(C 6 H 5 O – )…(H + )…OCH 3 ] transition state and reducing the barrier by up to 0.8 eV as compared to unassisted C–OCH 3 cleavage. For ring saturation, H* attack onto an unsaturated meta carbon is rate limiting with no direct solvent participation, suggesting that protic polar solvents selectively promote the C–O cleavage pathway. Taken together, we show that activating guaiacol for either C–O bond cleavage or ring saturation product formation depends on the reactive hydrogen identity (H* or H + ), enol/keto isomerization equilibrium, and accessibility of the proton assisted Car–OCH 3 cleavage transition state. Here, all such factors are tunable via changes to the solvent or metal identity.

09 BIOMASS FUELS↗
DOE OSTI2017

Broadband mixing of ${\mathscr{P}}{\mathscr{T}}$-symmetric and ${\mathscr{P}}{\mathscr{T}}$-broken phases in photonic heterostructures with a one-dimensional loss/gain bilayer

Combining loss and gain components in one photonic heterostructure opens a new route to efficient manipulation by radiation, transmission, absorption, and scattering of electromagnetic waves. Therefore, loss/gain structures enabling $${\mathscr{P}}{\mathscr{T}}$$-symmetric and $${\mathscr{P}}{\mathscr{T}}$$-broken phases for eigenvalues have extensively been studied in the last decade. In particular, translation from one phase to another, which occurs at the critical point in the two-channel structures with one-dimensional loss/gain components, is often associated with one-way transmission. In this report, broadband mixing of the $${\mathscr{P}}{\mathscr{T}}$$-symmetric and $${\mathscr{P}}{\mathscr{T}}$$-broken phases for eigenvalues is theoretically demonstrated in heterostructures with four channels obtained by combining a one-dimensional loss/gain bilayer and one or two thin polarization-converting components (PCCs). The broadband phase mixing in the four-channel case is expected to yield advanced transmission and absorption regimes. Various configurations are analyzed, which are distinguished in symmetry properties and polarization conversion regime of PCCs. The conditions necessary for phase mixing are then discussed. The simplest two-component configurations with broadband mixing are found, as well as the more complex three-component configurations wherein symmetric and broken sets are not yet mixed and appear in the neighbouring frequency ranges. Peculiarities of eigenvalue behaviour are considered for different permittivity ranges of loss/gain medium, i.e., from epsilon-near-zero to high-epsilon regime.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Oxygen related recombination defects in Ta{sub 3}N{sub 5} water splitting photoanode

A key route to improving the performance of Ta{sub 3}N{sub 5} photoelectrochemical film devices in solar driving water splitting to hydrogen is to understand the nature of the serious recombination of photo-generated carriers. Here, by using the temperature-dependent photoluminescence (PL) spectrum, we confirmed that for the Ta{sub 3}N{sub 5} films prepared by nitriding Ta{sub 2}O{sub 5} precursor, one PL peak at 561 nm originates from deep-level defects recombination of the oxygen-enriched Ta{sub 3}N{sub 5} phases, and another one at 580 nm can be assigned to band recombination of Ta{sub 3}N{sub 5} itself. Both of the two bulk recombination processes may decrease the photoelectrochemical performance of Ta{sub 3}N{sub 5}. It was difficult to remove the oxygen-enriched impurities in Ta{sub 3}N{sub 5} films by increasing the nitriding temperatures due to their high thermodynamically stability. In addition, a broadening PL peak between 600 and 850 nm resulting from oxygen related surface defects was observed by the low-temperature PL measurement, which may induce the surface recombination of photo-generated carriers and can be removed by increasing the nitridation temperature. Our results provided direct experimental evidence to understand the effect of oxygen-related crystal defects in Ta{sub 3}N{sub 5} films on its photoelectric performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Universal molecular-confined synthesis of interconnected porous metal oxides-N-C frameworks for electrocatalytic water splitting

The rational synthesis of high performance electrocatalysts at low cost for water splitting (hydrogen and oxygen evolution reaction, HER and OER) is highly desirable but remains a key challenge. Herein, we report a versatile molecular-confining route to construct strongly coupled metal oxides-N-C frameworks with interconnected configuration. By simply chelating various transition metal ions with ethylenediaminetetraacetic acid disodium salt (EDTA) in agarose hydrogel and subsequent carbonization, the high specific surface area porous N-C frameworks with strongly coupled metal oxides (e.g., manganese, iron, cobalt, nickel and their mixed oxides) can be prepared as advanced nonprecious water splitting electrocatalysts. For instance, the resulting Co 3 O 4 -N-C frameworks with the high surface area of 153 m 2 g -1 , and the moderate nitrogen content of 1.23%, require an overpotential of 324 mV to afford a current density of 10 mA cm -2 in 0.1 M KOH for OER, superior to commercial RuO 2 catalysts. Density functional theory (DFT) calculations reveal that the strong coupling between N-C and Co 3 O 4 tunes the local electronic structure of Co for high-valence active sites and assures optimal adsorption energies of OER intermediates. Moreover, Co 2 P-N-C electrocatalysts derived from Co 3 O 4 -N-C also exhibit excellent HER performance under 1.0 M KOH with a low overpotential of 139 mV to reach 10 mA cm -2 , a small Tafel slope of 45 mV dec -1 and impressive stability, underscoring the versatility of our synthetic strategy.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tuning core–shell interactions in tungsten carbide–Pt nanoparticles for the hydrogen evolution reaction

Platinum (Pt) is among the best electrocatalysts for the hydrogen evolution reaction (HER), a potentially fossil-free route for hydrogen production. Reduction in Pt loading and overall catalyst cost, without sacrificing catalytic activity, can be achieved by the synthesis of stable core–shell nanoparticles of transition-metal carbides and Pt. Here we employ density-functional theory (DFT) calculations to study and contrast the suitability of the α and β phases of tungsten carbide (WC) as support (core) materials for Pt shells. We examine the thermodynamic stability of 1–2 layers of Pt on α- and β-WC surfaces, carefully accounting for the delicate balance between epitaxial mismatch strains and chemical bonding between cores and shells. We also study the effects of alloying β-WC with Ti to modulate the stability and electronic structure of the core–shell structures. We compare the electronic structures of Pt overlayers supported on α-WC and β-Ti x W 1-x C surfaces and compare their activities for HER using the hydrogen binding energy as a descriptor of catalytic activity. Our studies reveal that moderate Ti doping of the metastable β-WC phase significantly improves its stability and, with merely two layers of Pt loading, HER activity comparable or superior to Pt(111) can be attained. Overall, our results provide detailed insight into experimental observations of the excellent stability and high catalytic activity of β-Ti x W 1-x C@Pt core–shell nanoparticles.

density functional theory↗
DOE OSTI2015

Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule provides a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are demonstrated in a physically realistic Brownian coagulation case. The computational accuracy is validated with benchmark solution of discrete-sectional method. The simulation results show that the comprehensive approach can attain very favorable improvement in cost without sacrificing computational accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

How Solvent Mediates the Catalytic Fate of 2-Methoxyphenol in Hydrodeoxygenation Catalysis?

Kinetic and isotopic assessments combined with theoretical calculations shed light on the mechanistic differences in terms of the number of hydrogen addition steps and the electronic charges of reactive hydrogen in the catalytic sequence leading to the Ar−OCH 3 scission of 2-methoxyphenol occurring at various interfaces of vapor−Ru, cyclohexane−Ru, and water−Ru. At vapor−Ru and cyclohexane−Ru interfaces, the initial hydrogen adatom (H*) additions on the phenyl ring disrupt its aromaticity, as a step required to occur before kinetically relevant Ar−OCH 3 scission on an ensemble of Ru sites. The number of H* addition events prerequisite to the formation of the kinetically relevant Ar−OCH 3 scission transition state, however, is larger at the cyclohexane−Ru interface than those at the vapor−Ru and water−Ru interfaces. The preferential solvation of 2-methoxyphenol derived reaction precursors and H* weakens their adsorption on Ru sites, which leads to a decrease in the activation barrier for the third H* addition step and in turn a larger number of H* additions. At the water−Ru interface, water as a polar protic solvent promotes the Ar−OCH 3 scission by enabling a mechanistically distinct catalytic route an adjacent water molecule from the solvent layer assists with the intramolecular proton shuttling from the hydroxyl group (−OH) to the vicinal methoxy group (−OCH 3 ) of 2-methoxyphenol, evolving a highly charged transition state that is further stabilized by the water solvent layer, thereby leading to Ar−OCH 3 scission rate constants that are much higher than those at the vapor−Ru interface and, when comparing at the same H 2 chemical potential, higher Ar−OCH 3 scission turnovers. Furthermore, these distinct mechanistic details of the Ar−OCH 3 scission at various reaction interfaces, inferred from experiment and theory, illustrate how a solvent either solvates reaction intermediates and transition states or directly participates in the formation of kinetically relevant transition states, leading to changes in the free energy landscape, thus rewriting the catalytic fates in hydrodeoxygenation reactions.

09 BIOMASS FUELS↗
DOE OSTI2019

FCC-ee: The Lepton Collider

Particle physics has arrived at an important moment of its history. The discovery of the Higgs boson, with a mass of 125 GeV, completes the matrix of particles and interactions that has constituted the “Standard Model” for several decades. This model is a consistent and predictive theory, which has so far proven successful at describing all phenomena accessible to collider experiments. On the other hand, several experimental facts do require the extension of the Standard Model and explanations are needed for observations such as the domination of matter over antimatter, the evidence for dark matter and the non-zero neutrino masses. Theoretical issues that need to be addressed include the hierarchy problem, the neutrality of the Universe, the stability of the Higgs boson mass upon quantum corrections and the strong CP problem. This report contains the description of a novel research infrastructure based on a highest-luminosity energy frontier electron-positron collider (FCC-ee) to address the open questions of modern physics. It will be a general precision instrument for the continued in-depth exploration of nature at the smallest scales, optimised to measure precisely the properties of the Higgs boson at the per-cent level, the Z and W bosons, the top quark and the Higgs coupling to the Z at the per-mil level. FCC-ee will provide unprecedented sensitivity to signs of new physics appearing either in the form of small deviations from the Standard Model or as rare decay processes. This collider will be implemented in stages, successively spanning the entire energy range from the Z pole over the WW threshold and H production peak to the t"t" ̅ threshold. Most of the infrastructure (e.g. underground structures, surface sites, electrical distribution, cooling & ventilation, RF systems) can be directly re-used for a subsequent highest-energy hadron collider (described in the FCC conceptual design report volume 3), serving the world-wide particle-physics community in a highly synergetic and cost-effective manner throughout the 21st century. The European Strategy for Particle Physics (ESPP) update 2013 stated “To stay at the forefront of particle physics, Europe needs to be in a position to propose an ambitious post-LHC accelerator project at CERN by the time of the next Strategy update”. The FCC study has implemented the ESPP recommendation by developing a long-term vision for an “accelerator project in a global context”. This document describes the detailed design and preparation of a construction project for a post-LHC circular lepton collider “in collaboration with national institutes, laboratories and universities worldwide”, and enhanced by a strong participation of industrial partners. Now, a coordinated preparation effort can be based on a core of an ever-growing consortium of already more than 135 institutes worldwide. The technology for constructing a high-energy, highest-luminosity circular lepton collider exists today. The FCC-ee concept comprises a power-saving twin-aperture magnet system, a continuous top-up injection scheme for stable operation and maximum integrated luminosity. Combined with an energy staging scheme, the FCC-ee represents the most efficient and most sustainable route for executing the research required to discover signs of new physics beyond the Standard Model. The step-wise energy increase of the FCC-ee does not require any additional civil engineering activities. Strategic R&D for FCC-ee aims at minimising construction cost and energy consumption, while maximising the socio-economic impact. It will mitigate residual technology-related risks and ensure that industry can benefit from an acceptable economic utility. Concerning the implementation, a preparatory phase of about eight years is both necessary and adequate to establish the project governance and organisation structures, building the international machine and experiment consortia, developing a territorial implementation plan in agreement with the host-states’ requirements, optimising the disposal of land and underground volumes and preparing the civil engineering project. Such a large-scale, international fundamental research infrastructure, tightly involving industrial partners and providing training at all education levels, will be a strong motor of economic and societal development in all participating nations. The FCC study has implemented a set of actions towards a coherent vision for the world-wide high-energy and particle physics community, providing a collaborative framework for topically complementary and geographically well-balanced contributions. This conceptual design report lays the foundation for a subsequent infrastructure preparatory and technical design phase.

43 PARTICLE ACCELERATORS↗