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At least 811 records · Page 45

Nanofabrication of silicon surfaces for reduced virus adhesion

Nanofabrication is a remarkably effective technique to create desirable nanoscale patterns. Here, the effect of surface nanofabrication on altering virus adhesion to the substrates was examined. Arrays of nanoholes, 50 nm in diameter, 22 nm deep, and 100 nm in pitch distance, were created on silicon (Si) wafers by electron-beam lithography and reactive ion etching. MS2 coliphage, which is 26 ± 2 nm in diameter and is frequently used as a surrogate for human viruses, was applied to investigate the interaction between the virions and smooth or nanostructured Si surfaces. Scanning electron microscopy and atomic force microscopy along with surface wettability analyses revealed that the nanofabrication had the effect of reducing not only the number of viruses attached but also the strength of virus adhesion. These effects were ascribed to the presence of nanoholes, which were inaccessible to the virions due to the unique surface topographical parameters and the surface chemistry, resulting in the decrease of the overall solid contact area for MS2 attachment. The periodic spacing of the nanoholes also limited the unit landing area for MS2 particles, restricting the formation of MS2 aggregates and leading to the reduced amount of MS2 attachment. We anticipate that smart design of a surface’s chemical composition and nanostructure will offer a feasible solution to improve mitigations for controlling viral adhesion and transmission to and from food contact surfaces.

36 MATERIALS SCIENCE↗

Tunable and scalable fabrication of plasmonic dimer arrays with sub-10nm nanogaps by area-selective atomic layer deposition

Nanogaps in metallic nanostructures produce local field enhancements with potential applications in surface enhanced spectroscopy, solar energy conversion, and photocatalysis. Atomic layer deposition is applied as a conformal coating to modify nanogap sizes and tune the optical properties of plasmonic dimer arrays with sub-10 nm nanogaps. Nanostructures are fabricated using layers of gold and palladium to combine features of plasmonics and area-selective atomic layer deposition, where copper metal is deposited on palladium-covered surfaces. Direct measurements of optical extinction for successive smaller nanogaps and thicker copper coatings show that spectral features become broadened at first due to heating-induced shape changes but subsequently sharpen as copper coatings form on palladium structures. Furthermore, longitudinal resonances of plasmonic dimers blue shift for thin coatings due to heating and decreasing aspect ratio, but thicker coatings lead to red shifts due to narrowing nanogaps. Together, these results show that area-selective atomic layer deposition is a promising tool for achieving large area arrays of plasmonic dimers with sub-10 nm nanogaps.

Engineering↗

Surface deposition of nanometer scale carbon structures on Bi 2 Sr 2 CaCu 2 O 8+δ using a low-cost scanning electron microscope

In this work, we investigate optically active nanostructures on Bi 2 Sr 2 CaCu 2 O 8+δ (BSCCO). The nanostructures are constructed from carbon nanocrystals formed using the electron beam of a scanning electron microscope to locally decompose residual hydrocarbons at the BSCCO surface. Atomic force microscopy is used to characterize the dimensions of these structures as a function of beam exposure time. This technique has been used to induce localized intercalation to form carbon nanoparticles up to tens of nanometers into a variety of 2D materials. Cross-sectional scanning transmission electron microscopy in BSCCO shows the presence of these carbon deposits on the surface, but there is no evidence they penetrate into the BSCCO substrate. Therefore, this technique is not suitable for localized intercalation in BSCCO, and it does have promise as a cost-effective approach to pattern nanometer scale etch stops.

2D materials↗

Ultrahigh strength, modulus, and conductivity of graphitic fibers by macromolecular coalescence

Theoretical considerations suggest that the strength of carbon nanotube (CNT) fibers be exceptional; however, their mechanical performance values are much lower than the theoretical values. To achieve macroscopic fibers with ultrahigh performance, we developed a method to form multidimensional nanostructures by coalescence of individual nanotubes. The highly aligned wet-spun fibers of single- or double-walled nanotube bundles were graphitized to induce nanotube collapse and multi-inner walled structures. These advanced nanostructures formed a network of interconnected, close-packed graphitic domains. Their near-perfect alignment and high longitudinal crystallinity that increased the shear strength between CNTs while retaining notable flexibility. The resulting fibers have an exceptional combination of high tensile strength (6.57 GPa), modulus (629 GPa), thermal conductivity (482 W/m·K), and electrical conductivity (2.2 MS/m), thereby overcoming the limits associated with conventional synthetic fibers.

36 MATERIALS SCIENCE↗

Tandem In 2 O 3 -Pt/Al 2 O 3 catalyst for coupling of propane dehydrogenation to selective H 2 combustion

Tandem catalysis couples multiple reactions and promises to improve chemical processing, but precise spatiotemporal control over reactive intermediates remains elusive. We used atomic layer deposition to grow In 2 O 3 over Pt/Al 2 O 3 , and this nanostructure kinetically couples the domains through surface hydrogen atom transfer, resulting in propane dehydrogenation (PDH) to propylene by platinum, then selective hydrogen combustion by In 2 O 3 , without excessive hydrocarbon combustion. Other nanostructures, including platinum on In 2 O 3 or platinum mixed with In 2 O 3 , favor propane combustion because they cannot organize the reactions sequentially. The net effect is rapid and stable oxidative dehydrogenation of propane at high per-pass yields exceeding the PDH equilibrium. Tandem catalysis using this nanoscale overcoating geometry is validated as an opportunity for highly selective catalytic performance in a grand challenge reaction.

Yan, Huan↗

Investigation of Proton Beam-Driven Fusion Reactions Generated by an Ultra-Short Petawatt-Scale Laser Pulse

We present results from a pitcher-catcher experiment utilizing a proton beam generated with nanostructured targets at a petawatt-class, short-pulse laser facility to induce proton-boron fusion reactions in a secondary target. A 45-fs laser pulse with either 400 nm wavelength and 7 J energy, or 800 nm and 14 J, and an intensity of up to 5 × 10 21 W/cm 2 was used to irradiate either thin foil targets or near-solid density, nanostructured targets made of boron nitride (BN) nanotubes. In particular, for 800 nm wavelength irradiation, a BN nanotube target created a proton beam with about five times higher maximum energy and about ten times more protons than a foil target. This proton beam was used to irradiate a thick plate made of boron nitride placed in close proximity to trigger 11 B (p, α) 2α fusion reactions. A suite of diagnostics consisting of Thomson parabola ion spectrometers, postshot nuclear activation measurements, neutron time-of-flight detectors, and differentially filtered solid-state nuclear track detectors were used to measure both the primary proton spectrum and the fusion products. From the primary proton spectrum, we calculated (p, n) and (α,n) reactions in the catcher and compare with our measurements. The nuclear activation results agree quantitatively and neutron signals agree qualitatively with the calculations, giving confidence that primary particle distributions can be obtained from such measurements. These results provide new insights for measuring the ion distributions inside of proton-boron fusion targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Simple strategy for the simulation of axially symmetric large-area metasurfaces

Metalenses are composed of nanostructures for focusing light and have been widely explored in many exciting applications. However, their expanding dimensions pose simulation challenges. We propose a method to simulate metalenses in a timely manner using vectorial wave and ray tracing models. We sample the metalens’s radial phase gradient and locally approximate the phase profile by a linear phase response. Each sampling point is modeled as a binary blazed grating, employing the chosen nanostructure, to build a transfer function set. The metalens transmission or reflection is then obtained by applying the corresponding transfer function to the incoming field on the regions surrounding each sampling point. Fourier optics is used to calculate the scattered fields under arbitrary illumination for the vectorial wave method, and a Monte Carlo algorithm is used in the ray tracing formalism. We validated our method against finite-difference time domain simulations at 632 nm, and we were able to simulate metalenses larger than 3000 wavelengths in diameter on a personal computer.

Martins, Augusto (ORCID:0000000295546481)↗

Physics-informed neural networks for inverse problems in nano-optics and metamaterials

In this paper, we employ the emerging paradigm of physics-informed neural networks (PINNs) for the solution of representative inverse scattering problems in photonic metamaterials and nano-optics technologies. In particular, we successfully apply mesh-free PINNs to the difficult task of retrieving the effective permittivity parameters of a number of finite-size scattering systems that involve many interacting nanostructures as well as multi-component nanoparticles. Our methodology is fully validated by numerical simulations based on the finite element method (FEM). The development of physics-informed deep learning techniques for inverse scattering can enable the design of novel functional nanostructures and significantly broaden the design space of metamaterials by naturally accounting for radiation and finite-size effects beyond the limitations of traditional effective medium theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Structural color from a coupled nanowire pair beyond the bonding and antibonding model

Optical resonances in nanostructures can be harnessed to produce a wide range of structural colors. Conversely, the analysis of structural colors has been used to clarify the nature of optical resonances. Here, we show that silicon nanowire (NW) pairs can display a wide range of structural colors by controlling their radiative coupling. This is accomplished by exciting a series of Fabry–Pérot-like modes where light is repeatedly scattered between two NWs. These modes are beyond the expectation from the conventional chemical bonding model under a quasi-electrostatic approximation, in which only bonding and antibonding modes can be formed in a pair system through modal hybridization. The additional eigenmodes found in a two-resonator system originate from the nonlinear, frequency-dependent coupling strength derived from the radiative nature of low- Q resonators. The Fabry–Pérot modes can be tuned across the entire visible frequency range by varying the distance between two NWs, leading to what we believe is a new type of universal building blocks that can provide structural color within a subwavelength footprint. The presented results pave the way toward the design and usage of highly tunable resonances that exploit the radiative coupling of high-index nanostructures.

Li, Qitong↗

Synthesis and optical properties of phosphorus doped ZnO: X-ray absorption, X-ray emission, and X-ray excited optical luminescence studies

Abstract Over the past decades, zinc oxide semiconductor and its derivatives have been extensively developed because of its optoelectronic properties. Since ZnO is an intrinsic n-type semiconductor, how to synthesize high-quality p-type ZnO semiconductors and investigate their optoelectronic properties and local chemical structures are important and necessary. In this article, two studies of synthesizing both undoped and phosphorus-doped ZnO nanostructures by hydrothermal method and chemical vapor deposition (CVD) technique are presented. Scanning electron microscopy (SEM) and laboratory X-ray diffraction (XRD) are used to track the surface morphology and the crystalline structure of both undoped and phosphorus doped ZnO nanostructures, respectively. X-ray absorption near edge structures (XANES), X-ray emission spectroscopy (XES) and X-ray excited optical luminescence (XEOL) are also used to determine the local chemical information of both undoped and phosphorus-doped ZnO nano/microstructures such as local symmetry and optical properties. It is found that the phosphorus is successfully doped into the surface of ZnO and substituted the Zn. The phosphorus-doped ZnO products have better crystallinity and less oxygen vacancies on the surface. These two are correlated as one leads to the other. The XEOL results suggest that the average bandgap for undoped and phosphorus doped ZnO is the same, 3.24 eV. The second derivative of the absorption-emission spectra yields the fundamental bandgap for undoped ZnO and phosphorus-doped ZnO is 3.25 eV. The implication of this observation is discussed.

Chemistry↗

3rd harmonic magnetometry assessment of NbTiN-based SIS structures

In the quest for alternative superconducting materials to bring accelerator cavity performance beyond the bulk niobium (Nb) intrinsic limits, a promising concept proposes that superconductor-insulator-superconductor (SIS) thin film structures can delay magnetic flux penetration in accelerator cavities to higher fields [1]. NbTiN is a candidate superconductor for such structures. We have demonstrated high quality NbTiN and AlN deposited by reactive direct current magnetron sputtering (DCMS), both for individual layers and multilayers. Interface quality has been assessed for bi-layer stacks with various NbTiN and AlN thicknesses from 500 and 30 nm down to 3 and 1 nm. These SIS structures show continued sharp interfaces. The Hfp enhancement of the films was examined with 3rd harmonic magnetometry. The system was designed and built in an ongoing collaboration with CEA Saclay. It can measure 1? to 2? samples on a temperature controlled stage. This contribution presents the assessment of the first penetration field enhancement with 3rd harmonic magnetometry for standalone films and multilayer nanostructures.

Valente, Anne-Marie↗

Functional Nanomaterials with Tunable Plasmonic and Emittive Properties (Final Project Report)

The goal of the project is on understanding the principles of non-covalent assembling of tunable functional materials with various nanocrystals in order to control light-matter interactions by changing localized interfacial refractive properties, coupling parameters, or the ionic environment of surrounding media. We explore novel soft functional matrices with controlled physical properties via the application of light, mechanical stresses, ionic environment, and electrical potential. These functional matrices is used in conjunction with novel anisotropic inorganic nanostructures such as noble metal/metal alloy anisotropic nanostructures with complex optical properties (multiple LSPR modes) and quantum dots with light-emissive or absorbing properties in a broad spectral range from the UV to the NIR for efficient solar energy absorption and light conversion.

36 MATERIALS SCIENCE↗

On-Demand Designing of Cathode Internal Surface Architecture for Dramatic Enhancement of SOFC Performance and Durability

This project is aimed to design and modify the internal surfaces of porous composite cathode from currently commercially viable Solid Oxide Fuel Cells (SOFCs), using additive manufacturing process of Atomic Layer Deposition (ALD). The material systems being investigated are commercial composite electrodes complex three-dimensional topographies. In term of the chemistry of the ALD layer applied on the internal surface of the porous cathode, this project has employed commercially relevant electrolyte, electrocatalyst and noble metal materials set. Such materials are fully compatible with the commercial fuel cells, and this project has developed special nanostructure on the surface of the commercial composite cathodes. The formation of the designed nanoarchitecture on the surface of SOFC cathode has been achieved through precise control of ALD parameters and their effect on overall cell performance and resultant electrochemical reaction mechanism of cathodes has been investigated through full cell electrochemical performance testing and nanostructure characterization by transmission electron microscopy (TEM). Under the support of this award, following has been achieved: (1). For cathode materials in solid oxide fuel cells (SOFCs), such as perovskite mixed conductor La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-x (LSCF), cation surface segregation and consequently losing conductivity and active sites for the oxygen reduction reaction (ORR) are problematic. To mitigate the cation segregation and enhance SOFC durability, further decorating the internal backbone surface using the desired electrocatalysts could be a promoting approach. Commonly, the cation segregation such as Sr is very volatile, so the effective surface decoration is ideally conformal. Nevertheless, the conformal surface coating would inevitably alter the ORR pathways that initially take place on the surface of the backbone. To reveal the impact of the conformal coating on both the catalytic activity and the conductivity of the cathode, the unary electrocatalyst of Pt or CoO x , was applied to the LSCF/SDC composite electrode of inherently functional SOFCs, respectively. Both ALD coating layers evolve strong interaction with the LSCF composite cathode. Upon operations, the Pt coating layer remains conformal on LSCF grain surfaces but turns into discrete particles on SDC grain surfaces. Meanwhile, CoO x conformal coating grows to be the discrete nanograins on both the LSCF and SDC grains. ALD coating of the cathode alone reduces the ohmic resistance up to 28 % for the entire cells. The increased conductivity induced by the ALD coating of Pt or CoO x is ascribed to different mechanisms. For the inherent functional SOFCs, the present study presents a novel and feasible approach to apply a conformal, dense coating layer on the surface of a mixed conductor, simultaneously increasing the conductivity and durability of the SOFC cathode. (2). High resistance of the oxygen electrode still significantly hinders the state-of-the-art Solid Oxide Fuel Cells (SOFCs). In particular, for an oxygen electrode consisting of mixed electronic and ionic conductors, such as perovskite lanthanum strontium cobalt ferrite (LSCF), it deteriorates due to its low chemical stability of the grain surface. Such degradation is often associated with the segregation of cations. To prevent the cation surface segregation and its resultant perovskite phase decomposition, we demonstrate a conformal ultra-thin (7-10 nm) surface heterogeneous coating layer consisting of subjacent discrete Pt nanoparticles capped with a superjacent fully dense conformal CoO x layer. The performance studies indicate the ALD coating reduces the cell series resistance by up to 40 %. The conformal CoO x layer consists of randomly orientated but single-layered nanograins, with high-density intergranular and surface grain boundaries serving as the electrochemical reaction sites and facilitating mass transport. The conformal coating layer appears to have successfully suppressed the Sr outward diffusion and confined the Sr enriched layer to a ~ 2 nm interface perovskite phase between the coating layer and the LSCF grain surface. Moreover, this ultra-thin Sr enriched perovskite layer presumably possesses high oxygen vacancy and high ionic conductivity and further imposes tensile strain to the LSCF grain surfaces. With the combination of a conformal CoO x nanoionics, Sr enriched layer, and its strained interface, the ALD coating induced surface layer is estimated to have a conductivity of ~ 1.27x10 4 S/cm, which is over two orders magnitude of that from LSCF at 750 ºC.

30 DIRECT ENERGY CONVERSION↗

Novel In-situ Patterning Technique to Fabricate Single Quantum Dots for Quantum Photonics

Photon sources able to emit single or entangled photon pairs are key components in quantum information systems. Semiconductor quantum dots (QDs) are promising candidates due to their high efficiencies and ease of integration with other photonic or electronic components. State-of-the-art QDs, however, are limited to certain emission wavelengths and specific applications due to material choice constraints and their randomness in shape/size. This project is focused on developing a novel in-situ patterning technique to realize QDs with a broad emission range, shape/size control and the ability to emit single/entangled photons. Our approach has two key elements: (1) In-situ patterning via arsenic-induced nanovoid etching on antimonide surfaces and (2) In-filling of nanovoids to form QDs. By closely controlling the experimental conditions, it is shown that this technique can be used to realize III-V QDs in As 2 - etched nanovoids on a GaSb surface. The exposure to As 2 in terms of substrate temperature, time and flux is found to have a significant impact on the process variables such as nanovoid depth, QD dimensions etc. An in-depth analysis of the etch mechanism reveals that by controlling the As 2 exposure, uniform 3-dimensional nanostructures with varying areal densities can be obtained without an in-filling step. Preliminary optical characterization of these nanostructures shows that these QDs may be relevant for realizing emitters in the telecom wavelength range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Advancing Enhanced Raman Spectroscopy to Detect and Measure NOW Pheromones (CPRB 2022 proposal)

Insect sex pheromones are chemical compounds that insects release to attract their partners over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts. These pheromone-based strategies can include monitoring, mating disruption, mass trapping, attract-and-kill and push-pull. There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can be effectively used to reduce crop damage by this pest. Just how mating disruption works is not fully established and likely varies across products and target species. For instance, the extent to which synthetic pheromones compete with natural pheromone is not well understood, or in the case of monitoring, how efficaciously the insect follows the diffusing plumes, especially across large blocks and at plot borders. Furthermore, there may be specific conditions under which poor or impeded diffusion of synthetic pheromone diminishes the disruption effect, which could result in some males effectively locating females for reproduction. At the same time, many commercially available synthetic lures are also available, and growers have been effectively using them to track population development – although the attractive range of these lures remains unclear. That is, while pheromone lures can attract many moths, the relationship between trap capture and local populations, much less crop damage, remains unclear. Regardless of the emission source (aerosol puffers, meso emitters, lures etc.), we currently lack the ability to fully understand how these synthetic pheromone compounds diffuse away from their point-source of emission – and subsequently how this might affect the efficacy of mating disruption and/or the accuracy of monitoring efforts. Raman spectroscopy (RS) may offer a means to detect synthetic pheromone because of its analytical properties and recent technological advancements. In combination with nanostructured probes, RS has a demonstrated capability to detect volatiles at extremely low concentrations. While other methods for detecting pheromones have proven to be successful, such analytical methods like mass spectrometry (MS) gas chromatography (GC) require sampling in the fields and are not real-time. Other methods such as EAG/ EAD are also invasive (use antennas) but are of course valuable. Opto-electronic, micro and nano sensors just recently enticed interest. We fall in this latter category, proposing the use of optical spectroscopy (Raman) in a fiber aided by nanostructures to provide a chemical fingerprint without transductions and in real-time (i.e. no sampling). To date, we have been able to generate Raman signatures for the main chemicals in synthetic pheromones (a first for science, to the best of our knowledge), observe their trends at different concentrations, and also provide a clear distinction of such signatures in mixed samples via Principal Component Analysis (PCA) – all of which strengthens our conclusions on the ability of RS to detect emissions in more realistic conditions. We also established processes to enhance the detection sensitivity via preconcentration with Solid Phase Micro Extraction (SPME) fibers and Surface Enhanced Raman Spectroscopy (SERS) to increase the overall optical signals. Furthermore, we explored limitations and requirements for detecting from dispensers, lures, or live moths, including Dept. of Energy and CA State regulatory approvals. Finally, we setup some of our first “orchard in a box” experiments to measure pheromone diffusion along with developing appropriate models.

42 ENGINEERING↗

Scalable Nano-Scaffold SOFC Anode Architecture Enabling Direct Hydrocarbon Utilization

This project is based on WVU’s pending patents, technology and aims to design and modify the internal surfaces of the Ni/YSZ anode from currently commercially viable Solid Oxide Fuel Cells (SOFCs) using the additive manufacturing process of Atomic Layer Deposition (ALD). The surface architecture/scaffold added onto the internal surface of the anode possesses an engineered nanostructure but it features only commonly-used oxide conductors and electro-catalyst materials. The surface layer possesses a minimum thickness of ~2-40 nm and is solely designed to control the surface reforming reactions and to increase catalytic activity. Three-dimensional (3D) nano scaffold architectures with the noble metal nano-catalyst, low-cost bimetallic catalytic alloys, and nano-scale ionic conducting oxide fully compatible with the state-of-the-art Ni/YSZ anode, were applied to the internal surface of the entire porous SOFC anode using ALD. In the present work, the surface scaffold architecture is essentially multi-functional at the nano-scale, facilitated by the multiple heterostructured interfaces. It will significantly enhance the power density and cell durability for direct hydrocarbon utilization by (1) increasing the number of electrochemical reaction sites to enhance the hydrogen/hydrocarbon oxidation reactions; (2) reducing carbon formation; (3) mitigating the coarsening of backbone Ni phase and the oxidation attack of Ni from oxidants (e.g., H2O, CO2); and (4) promoting the internal reforming capabilities, especially for natural gas applications. ALD is employed to generate stable anode surface architectures that are uniform, precisely controllable at the atomic scale, and accurately repeatable for processing. The engineered anode surface nano-scaffold architecture was cataloged and analyzed using High-resolution Transmission Electron Microscopy (TEM), and cell power/durability performance assessed via comprehensive electrochemical performance testing with commercial specimens and relevant environments using hydrocarbon fuels. To the best of our knowledge, this project is the First Report on ALD of Ni/YSZ. The actual achievement of this Project includes (1). Successful demonstration of 7 types of ALD layers on Ni/YSZ anode, including Co, Ni, Mn, Pt, Ru, ZrOx and multi-functional nano-composite. (1). Conformal coating and subsequently spontaneously pinning the discrete nano-catalyst, including the precious metal nano-catalyst and the Ni and Co catalysts, on the YSZ surface upon the electrochemical operation in the reduced atmosphere. Those nano-catalysts on the ionic-conducting YSZ provided excellent sites for promoting internal reforming; (2). Demonstrated ALD coating increased both catalytic activity and conductivity of Ni/YSZ. Conformal coating provided dopants and introduced additional electrical conducting pathways on the YSZ ionic conductor. The doped surface layer of YSZ with mixed conductivity thus further introduces the active triple phase boundaries adjacent to the ALD-coated nano-catalysts such as Pt, Co, and Ni that are pinned on the YSZ surface. The nano-composite ALD coating on Ni/YSZ anode has significantly increased cell durability; and (3). ALD coating of Ni/YSZ anode increased the power density of the entire cell by 300%. For a long time, the SOFC performance, such as the power density, was deemed hindered by the cathode. The sluggish oxygen reduction reaction (ORR) in the cathode was deemed as hindering the power density of the SOFCs. For the anode-supported commercial SOFCs, the cell performance is considered to be limited by the cathode's performance. For the first time in the field of SOFC, this project has demonstrated that (1). the performance of commercial SOFCs can be further increased by the ALD coating on Ni/YSZ anode backbone. (2). ALD coating on Ni/YSZ fuel electrodes results in the enhancement of power density, and increased reliability, robustness, and endurance of SOFCs, for their application using both hydrogen and hydrocarbon fuels over the entire operating temperature range of 650-800ºC for the inherently functional commercial cells. (3). ALD coating provides alternative approaches of exsolutions for introducing the stable catalyst onto the internal surface of the Ni/YSZ electrode. ALD coating could be much more versatile than exsolution in employing the catalysts with various chemistries onto the various backbones. (4). Due to the negligible amount of ALD materials coated onto the internal surface of the porous cathode of the as-fabricated cells, a peak power density increase up to 300 % induced by ALD coating was simultaneously achieved in terms of both power density and specific power. (5). The ALD coating developed through this project was applied to both the SOFC and Solid Oxide Electrolysis Cells (SOEC). SOEC’s face a similar but more demanding need to improve the fuel electrode's performance. It opens further research directions for electrocatalytic surface nanoionics with a wide range of chemistry. It will revolutionize our ability to render the formation of a nanostructured electrode that has been constantly pursued yet barely achieved for practical SOFC/SOEC applications. The research is also immediately transformative since both the preliminary data and the proposed work are on the direct implantation of nanoionics into the state-of-the-art inherently functional SOCs. It represents an immediate impact on the commercial sectors in SOC technology since the applied ALD processing is computer-controlled ALD coating using the commercial ALD systems, and it is scalable to both the single cells and SOC stacks.

36 MATERIALS SCIENCE↗

Predictive coarse-grained (CG) modeling of morphologies in polymer nanocomposites with specific and directional intermolecular interactions (Final Report)

The overarching goal of the proposed work was to develop predictive models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. The motivation behind studying materials with specific and directional interactions lies in the many desirable features these interactions provide when designing novel soft materials. Soft materials with specific and direction interactions (such as hydrogen bonds or H-bonds) can have a) thermally reversible phase behavior with different functions with varying temperature, b) precisely tuned nanostructure with desirable geometries that afford unique physical properties (e.g., color response, mechanical properties) and c) well-mixed/blended morphologies that are useful for variety of applications in energy field (e.g., materials for batteries require use of blended polymers where one domain gives superior mechanical properties and one domain promotes electrical conduction). Notably, biology makes extensive use of specific and directional interactions, in many cases based on H-bonds, to construct materials with precisely defined architectures and properties. Engineered soft materials with precisely tuned nanostructures and improved processiblity through thermoresponsive phase behavior are useful in numerous applications that are relevant to the Department of Energy (DOE) including high efficiency electronic devices, light-weight high-strength composite materials for batteries and fuel cells, and polymer membranes for separations, etc. While past computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions alongside macromolecular length and time scales represented a key limitation of most studies to date. Our work in this project addressed this grand challenge in computational materials chemistry, i.e., ability to model the anisotropic, directional, and specific interactions that govern the behavior of many macromolecular soft matter systems of interest, thus, has greatly expanded the predictive potential of simulations. Specifically the key outcomes were: successful development of new coarse-grained (CG) polymer models to study generic and specific polymer chemistries in which hydrogen-bonding interactions are dominant. These CG models were then used in molecular simulations to study structure and thermodynamics in polymer nanocomposites and blends; some studies were conducted in collaboration with experimentalists. We also published a perspective and a viewpoint which included some of the work we completed in this DOE project; we believe these perspective and viewpoint articles guide other researchers in the soft materials community on how to extend the computational approaches and models we have developed for the purposes of their studies.

36 MATERIALS SCIENCE↗

Epitaxial Electrodeposition of Wide Bandgap Semiconductors for Energy Conversion and Storage

The focus of this project was to electrodeposit epitaxial films and nanostructures of inorganic materials. Although electrodeposition is normally associated with the electroplating of metals, the emphasis in this work was the deposition of compound materials such as metal oxides, semiconductors, catalysts, and magnetic materials. An electrochemical/chemical approach was used, in which an electrochemical redox reaction was followed by a chemical reaction to produce the product. The materials were deposited as epitaxial thin films or nanostructures onto a single-crystal substrate that determined their in-plane and out-of-plane orientation. Epitaxial films can have enhanced properties due to the lack of grain boundaries. They can also produce catalytic materials which have enhanced reactivity due to the exposure of the most catalytically active surface. A method was developed to produce inexpensive single-crystal-like metal foils that could be used as the substrate to deposit materials for applications such as flexible electronics. It was also demonstrated that epitaxial films of inorganic materials could be produced by a simple spin-coating technique.

36 MATERIALS SCIENCE↗