Showing papers by "Sandia National Laboratories published in 2019"

The DOE E3SM Coupled Model Version 1: Overview and Evaluation at Standard Resolution

Abstract: Energy Exascale Earth System Model (E3SM) project - U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research; Climate Model Development and Validation activity - Office of Biological and Environmental Research in the US Department of Energy Office of Science; Regional and Global Modeling and Analysis Program of the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research; National Research Foundation [NRF_2017R1A2b4007480]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; DOE Office of Science User Facility [DE-AC05-00OR22725]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; DOE [DE-AC05-76RLO1830]; National Center for Atmospheric Research - National Science Foundation [1852977];[DE-SC0012778]

Grand challenges in the science of wind energy

Abstract: Harvested by advanced technical systems honed over decades of research and development, wind energy has become a mainstream energy resource. However, continued innovation is needed to realize the potential of wind to serve the global demand for clean energy. Here, we outline three interdependent, cross-disciplinary grand challenges underpinning this research endeavor. The first is the need for a deeper understanding of the physics of atmospheric flow in the critical zone of plant operation. The second involves science and engineering of the largest dynamic, rotating machines in the world. The third encompasses optimization and control of fleets of wind plants working synergistically within the electricity grid. Addressing these challenges could enable wind power to provide as much as half of our global electricity needs and perhaps beyond.

Parallel programming of an ionic floating-gate memory array for scalable neuromorphic computing.

Abstract: Neuromorphic computers could overcome efficiency bottlenecks inherent to conventional computing through parallel programming and readout of artificial neural network weights in a crossbar memory array. However, selective and linear weight updates and 1 billion write-read operations and support >1-megahertz write-read frequencies.

Growth model interpretation of planet size distribution

Abstract: The radii and orbital periods of 4,000+ confirmed/candidate exoplanets have been precisely measured by the Kepler mission. The radii show a bimodal distribution, with two peaks corresponding to smaller planets (likely rocky) and larger intermediate-size planets, respectively. While only the masses of the planets orbiting the brightest stars can be determined by ground-based spectroscopic observations, these observations allow calculation of their average densities placing constraints on the bulk compositions and internal structures. However, an important question about the composition of planets ranging from 2 to 4 Earth radii (R⊕) still remains. They may either have a rocky core enveloped in a H2-He gaseous envelope (gas dwarfs) or contain a significant amount of multicomponent, H2O-dominated ices/fluids (water worlds). Planets in the mass range of 10-15 M⊕, if half-ice and half-rock by mass, have radii of 2.5 R⊕, which exactly match the second peak of the exoplanet radius bimodal distribution. Any planet in the 2- to 4-R⊕ range requires a gas envelope of at most a few mass percentage points, regardless of the core composition. To resolve the ambiguity of internal compositions, we use a growth model and conduct Monte Carlo simulations to demonstrate that many intermediate-size planets are "water worlds."

Single-shot on-chip spectral sensors based on photonic crystal slabs

Abstract: Miniaturized spectrometers have significant potential for portable applications such as consumer electronics, health care, and manufacturing. These applications demand low cost and high spectral resolution, and are best enabled by single-shot free-space-coupled spectrometers that also have sufficient spatial resolution. Here, we demonstrate an on-chip spectrometer that can satisfy all of these requirements. Our device uses arrays of photodetectors, each of which has a unique responsivity with rich spectral features. These responsivities are created by complex optical interference in photonic-crystal slabs positioned immediately on top of the photodetector pixels. The spectrometer is completely complementary metal–oxide–semiconductor (CMOS) compatible and can be mass produced at low cost. Miniaturized components have significant potential for portable applications. Here, the authors demonstrate a spectrometer and hyperspectral imager based on photonic-crystal slabs which can enable single-shot imaging on a compact chip.

An Overview of the Atmospheric Component of the Energy Exascale Earth System Model

Abstract: Author(s): Rasch, PJ; Xie, S; Ma, PL; Lin, W; Wang, H; Tang, Q; Burrows, SM; Caldwell, P; Zhang, K; Easter, RC; Cameron-Smith, P; Singh, B; Wan, H; Golaz, JC; Harrop, BE; Roesler, E; Bacmeister, J; Larson, VE; Evans, KJ; Qian, Y; Taylor, M; Leung, LR; Zhang, Y; Brent, L; Branstetter, M; Hannay, C; Mahajan, S; Mametjanov, A; Neale, R; Richter, JH; Yoon, JH; Zender, CS; Bader, D; Flanner, M; Foucar, JG; Jacob, R; Keen, N; Klein, SA; Liu, X; Salinger, AG; Shrivastava, M; Yang, Y | Abstract: The Energy Exascale Earth System Model Atmosphere Model version 1, the atmospheric component of the Department of Energy's Energy Exascale Earth System Model is described. The model began as a fork of the well-known Community Atmosphere Model, but it has evolved in new ways, and coding, performance, resolution, physical processes (primarily cloud and aerosols formulations), testing and development procedures now differ significantly. Vertical resolution was increased (from 30 to 72 layers), and the model top extended to 60 km (~0.1 hPa). A simple ozone photochemistry predicts stratospheric ozone, and the model now supports increased and more realistic variability in the upper troposphere and stratosphere. An optional improved treatment of light-absorbing particle deposition to snowpack and ice is available, and stronger connections with Earth system biogeochemistry can be used for some science problems. Satellite and ground-based cloud and aerosol simulators were implemented to facilitate evaluation of clouds, aerosols, and aerosol-cloud interactions. Higher horizontal and vertical resolution, increased complexity, and more predicted and transported variables have increased the model computational cost and changed the simulations considerably. These changes required development of alternate strategies for tuning and evaluation as it was not feasible to “brute force” tune the high-resolution configurations, so short-term hindcasts, perturbed parameter ensemble simulations, and regionally refined simulations provided guidance on tuning and parameterization sensitivity to higher resolution. A brief overview of the model and model climate is provided. Model fidelity has generally improved compared to its predecessors and the CMIP5 generation of climate models.

The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials

Abstract: This manuscript resulted from discussions at a workshop sponsored by the U.S. Department of Energy (DOE), Office of Science (SC), Office of Basic Energy Sciences (BES), Chemical Sciences, Geosciences, and Biosciences (CSGB) Division that was held in Leesburg, Virginia, in May 2016. We are grateful to James Rustad for his leadership, contributions to discussions at the workshop, and encouragement and support during the preparation of this review. S. E. L. appreciates support in organizing and conducting the workshop and preparing the paper from Grant DE‐FG02‐03ER15430 from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. Sandia National Laboratories (SNL) is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. DOE's National Nuclear Security Administration under Contract DENA0003525. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated by Battelle Memorial Institute for the U.S. DOE. Contributions from ORNL, SNL and PNNL are based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. The views expressed in the article do not necessarily represent the views of the U.S. DOE or the U.S. Government. J. L. U. acknowledges funding by the German Science Foundation Project NE 822/34‐1|UR 64/17‐1. We also value discussions with P. Eichhubl, A. Fall, and J. F. W. Gale, contributions to workshop preparation from R. A. Schultz, and discussion and comments from R. Cygan, S.F. Forstner, Q. Wang, and journal reviewers. No data were used in the preparation of this manuscript.

A review of crystalline silicon bifacial photovoltaic performance characterisation and simulation

Abstract: Bifacial photovoltaic (PV) technology has received considerable attention in recent years due to the potential to achieve higher annual energy yield compared to its monofacial counterpart. Higher annual energy yield is a crucial factor (even more than to further reduce the module costs) because, with the use of higher power PV modules, the high BOS (Balance of System) costs can be reduced, resulting in the lowest LCOE (levelised cost of energy). The International Technology Roadmap for Photovoltaic (ITRPV) predicts an upward trend for the shares of crystalline silicon (c-Si) bifacial PV cells and modules in the global PV market in the next decade, i.e., more than 35% in 2028. Two key enabling factors have been identified to promote the widespread use of c-Si bifacial PV devices, namely the bifacial PV performance measurement method/standard for indoor characterisation and comprehensive simulation models for outdoor performance characterisation. Both will increase the bankability of bifacial PV technology. In this paper, a comprehensive review of the state-of-the-art of the c-Si bifacial PV performance characterisation and simulation is presented. First, an overview of the indoor characterisation of c-Si bifacial PV cells and modules is presented, followed by an overview of the outdoor characterisation of c-Si bifacial PV modules and the draft technical specification, IEC TS 60904-1-2. The second part of this paper reviews the current status of bifacial PV performance modelling, which includes the three primary sub-models: optical, electrical, and thermal models. This paper also provides an overview of the required future research to address the challenges associated with the characterisation and simulation of c-Si bifacial PV devices.

On the issue of transparency and reproducibility in nanomedicine

Abstract: Following our call to join in the discussion over the suitability of implementing a reporting checklist for bio–nano papers, the community responds.

Pressure Induced Nanoparticle Phase Behavior, Property, and Applications

Abstract: Nanoparticle (NP) high pressure behavior has been extensively studied over the years. In this review, we summarize recent progress on the studies of pressure induced NP phase behavior, property, and applications. This review starts with a brief overview of high pressure characterization techniques, coupled with synchrotron X-ray scattering, Raman, fluorescence, and absorption. Then, we survey the pressure induced phase transition of NP atomic crystal structure including size dependent phase transition, amorphization, and threshold pressures using several typical NP material systems as examples. Next, we discuss the pressure induced phase transition of NP mesoscale structures including topics on pressure induced interparticle separation distance, NP coupling, and NP coalescence. Pressure induced new properties and applications in different NP systems are highlighted. Finally, outlooks with future directions are discussed.

Direct simulation Monte Carlo on petaflop supercomputers and beyond

Abstract: The gold-standard definition of the Direct Simulation Monte Carlo (DSMC) method is given in the 1994 book by Bird [Molecular Gas Dynamics and the Direct Simulation of Gas Flows (Clarendon Press, Oxford, UK, 1994)], which refined his pioneering earlier papers in which he first formulated the method. In the intervening 25 years, DSMC has become the method of choice for modeling rarefied gas dynamics in a variety of scenarios. The chief barrier to applying DSMC to more dense or even continuum flows is its computational expense compared to continuum computational fluid dynamics methods. The dramatic (nearly billion-fold) increase in speed of the largest supercomputers over the last 30 years has thus been a key enabling factor in using DSMC to model a richer variety of flows, due to the method’s inherent parallelism. We have developed the open-source SPARTA DSMC code with the goal of running DSMC efficiently on the largest machines, both current and future. It is largely an implementation of Bird’s 1994 formulation. Here, we describe algorithms used in SPARTA to enable DSMC to operate in parallel at the scale of many billions of particles or grid cells, or with billions of surface elements. We give a few examples of the kinds of fundamental physics questions and engineering applications that DSMC can address at these scales.

Quantum Simulators: Architectures and Opportunities

Abstract: Quantum simulators are a promising technology on the spectrum of quantum devices from specialized quantum experiments to universal quantum computers. These quantum devices utilize entanglement and many-particle behaviors to explore and solve hard scientific, engineering, and computational problems. Rapid development over the last two decades has produced more than 300 quantum simulators in operation worldwide using a wide variety of experimental platforms. Recent advances in several physical architectures promise a golden age of quantum simulators ranging from highly optimized special purpose simulators to flexible programmable devices. These developments have enabled a convergence of ideas drawn from fundamental physics, computer science, and device engineering. They have strong potential to address problems of societal importance, ranging from understanding vital chemical processes, to enabling the design of new materials with enhanced performance, to solving complex computational problems. It is the position of the community, as represented by participants of the NSF workshop on "Programmable Quantum Simulators," that investment in a national quantum simulator program is a high priority in order to accelerate the progress in this field and to result in the first practical applications of quantum machines. Such a program should address two areas of emphasis: (1) support for creating quantum simulator prototypes usable by the broader scientific community, complementary to the present universal quantum computer effort in industry; and (2) support for fundamental research carried out by a blend of multi-investigator, multi-disciplinary collaborations with resources for quantum simulator software, hardware, and education.

Colouration by total internal reflection and interference at microscale concave interfaces.

Abstract: Many physical phenomena create colour: spectrally selective light absorption by pigments and dyes1,2, material-specific optical dispersion3 and light interference4–11 in micrometre-scale and nanometre-scale periodic structures12–17. In addition, scattering, diffraction and interference mechanisms are inherent to spherical droplets18, which contribute to atmospheric phenomena such as glories, coronas and rainbows19. Here we describe a previously unrecognized mechanism for creating iridescent structural colour with large angular spectral separation. Light travelling along different trajectories of total internal reflection at a concave optical interface can interfere to generate brilliant patterns of colour. The effect is generated at interfaces with dimensions that are orders of magnitude larger than the wavelength of visible light and is readily observed in systems as simple as water drops condensed on a transparent substrate. We also exploit this phenomenon in complex systems, including multiphase droplets, three-dimensional patterned polymer surfaces and solid microparticles, to create patterns of iridescent colour that are consistent with theoretical predictions. Such controllable structural colouration is straightforward to generate at microscale interfaces, so we expect that the design principles and predictive theory outlined here will be of interest both for fundamental exploration in optics and for application in functional colloidal inks and paints, displays and sensors. A mechanism for creating patterns of iridescent structural colour by total internal reflection of light beams along a concave optical interface leading to interference is described, for complex microscopic systems and for systems as simple as condensed water drops.

A Review of High-Performance Quantum Dot Lasers on Silicon

Abstract: Laser gain regions using quantum dots have numerous improvements over quantum wells for photonic integration. Their atom-like density of states gives them unique gain properties that can be finely tuned by changing growth conditions. The gain bandwidth can be engineered to be broad or narrow and to emit at a wide range of wavelengths throughout the near infrared. The large energy level separation of the dot states from the surrounding material results in excellent high-temperature performance and gain recovery at sub-picosecond timescales. The fact that the quantum dots are isolated from each other and act independently at inhomogeneously broadened wavelengths results in ultralow linewidth enhancement factors, highly stable broadband mode-locked lasers, single-section mode locking, and the possibility of reduced crosstalk between amplified signals at low signal injection and enhanced four-wave mixing at high signal injection. The high carrier confinement and areal dot density provide reduced sensitivity to crystalline defects allowing for long device lifetimes even when epitaxially grown on silicon at high dislocation densities.

Hydrophobic Metal-Organic Frameworks.

Abstract: Metal-organic frameworks (MOFs) have diverse potential applications in catalysis, gas storage, separation, and drug delivery because of their nanoscale periodicity, permanent porosity, channel functionalization, and structural diversity. Despite these promising properties, the inherent structural features of even some of the best-performing MOFs make them moisture-sensitive and unstable in aqueous media, limiting their practical usefulness. This problem could be overcome by developing stable hydrophobic MOFs whose chemical composition is tuned to ensure that their metal-ligand bonds persist even in the presence of moisture and water. However, the design and fabrication of such hydrophobic MOFs pose a significant challenge. Reported syntheses of hydrophobic MOFs are critically summarized, highlighting issues relating to their design, characterization, and practical use. First, wetting of hydrophobic materials is introduced and the four main strategies for synthesizing hydrophobic MOFs are discussed. Afterward, critical challenges in quantifying the wettability of these hydrophobic porous surfaces and solutions to these challenges are discussed. Finally, the reported uses of hydrophobic MOFs in practical applications such as hydrocarbon storage/separation and their use in separating oil spills from water are summarized. Finally, the state of the art is summarized and promising future developments of hydrophobic MOFs are highlighted.

Principles and techniques of the quantum diamond microscope

Abstract: We provide an overview of the experimental techniques, measurement modalities, and diverse applications of the Quantum Diamond Microscope (QDM). The QDM employs a dense layer of fluorescent nitrogen-vacancy (NV) color centers near the surface of a transparent diamond chip on which a sample of interest is placed. NV electronic spins are coherently probed with microwaves and optically initialized and read out to provide spatially resolved maps of local magnetic fields. NV fluorescence is measured simultaneously across the diamond surface, resulting in a wide-field, two-dimensional magnetic field image with adjustable spatial pixel size set by the parameters of the imaging system. NV measurement protocols are tailored for imaging of broadband and narrowband fields, from DC to GHz frequencies. Here we summarize the physical principles common to diverse implementations of the QDM and review example applications of the technology in geoscience, biology, and materials science.

Evolution of 316L stainless steel feedstock due to laser powder bed fusion process

Abstract: Some of the primary barriers to widespread adoption of metal additive manufacturing (AM) are persistent defect formation in built components, high material costs, and lack of consistency in powder feedstock. To generate more reliable, complex-shaped metal parts, it is crucial to understand how feedstock properties change with reuse and how that affects build mechanical performance. Powder particles interacting with the energy source, yet not consolidated into an AM part can undergo a range of dynamic thermal interactions, resulting in variable particle behavior if reused. In this work, we present a systematic study of 316L powder properties from the virgin state through thirty powder reuses in the laser powder bed fusion process. Thirteen powder characteristics and the resulting AM build mechanical properties were investigated for both powder states. Results show greater variability in part ductility for the virgin state. The feedstock exhibited minor changes to size distribution, bulk composition, and hardness with reuse, but significant changes to particle morphology, microstructure, magnetic properties, surface composition, and oxide thickness. Additionally, sieved powder, along with resulting fume/condensate and recoil ejecta (spatter) properties were characterized. Formation mechanisms are proposed. It was discovered that spatter leads to formation of single crystal ferrite through large degrees of supercooling and massive solidification. Ferrite content and consequently magnetic susceptibility of the powder also increases with reuse, suggesting potential for magnetic separation as a refining technique for altered feedstock.

The DOE E3SM Coupled Model Version 1: Description and Results at High Resolution

Abstract: Author(s): Caldwell, PM; Mametjanov, A; Tang, Q; Van Roekel, LP; Golaz, JC; Lin, W; Bader, DC; Keen, ND; Feng, Y; Jacob, R; Maltrud, ME; Roberts, AF; Taylor, MA; Veneziani, M; Wang, H; Wolfe, JD; Balaguru, K; Cameron-Smith, P; Dong, L; Klein, SA; Leung, LR; Li, HY; Li, Q; Liu, X; Neale, RB; Pinheiro, M; Qian, Y; Ullrich, PA; Xie, S; Yang, Y; Zhang, Y; Zhang, K; Zhou, T | Abstract: This study provides an overview of the coupled high-resolution Version 1 of the Energy Exascale Earth System Model (E3SMv1) and documents the characteristics of a 50-year-long high-resolution control simulation with time-invariant 1950 forcings following the HighResMIP protocol. In terms of global root-mean-squared error metrics, this high-resolution simulation is generally superior to results from the low-resolution configuration of E3SMv1 (due to resolution, tuning changes, and possibly initialization procedure) and compares favorably to models in the CMIP5 ensemble. Ocean and sea ice simulation is particularly improved, due to better resolution of bathymetry, the ability to capture more variability and extremes in winds and currents, and the ability to resolve mesoscale ocean eddies. The largest improvement in this regard is an ice-free Labrador Sea, which is a major problem at low resolution. Interestingly, several features found to improve with resolution in previous studies are insensitive to resolution or even degrade in E3SMv1. Most notable in this regard are warm bias and associated stratocumulus deficiency in eastern subtropical oceans and lack of improvement in El Nino. Another major finding of this study is that resolution increase had negligible impact on climate sensitivity (measured by net feedback determined through uniform +4K prescribed sea surface temperature increase) and aerosol sensitivity. Cloud response to resolution increase consisted of very minor decrease at all levels. Large-scale patterns of precipitation bias were also relatively unaffected by grid spacing.

Phonon-polaritonics: enabling powerful capabilities for infrared photonics

Abstract: Abstract Here, we review the progress and most recent advances in phonon-polaritonics, an emerging and growing field that has brought about a range of powerful possibilities for mid- to far-infrared (IR) light. These extraordinary capabilities are enabled by the resonant coupling between the impinging light and the vibrations of the material lattice, known as phonon-polaritons (PhPs). These PhPs yield a characteristic optical response in certain materials, occurring within an IR spectral window known as the reststrahlen band. In particular, these materials transition in the reststrahlen band from a high-refractive-index behavior, to a near-perfect metal behavior, to a plasmonic behavior – typical of metals at optical frequencies. When anisotropic they may also possess unconventional photonic constitutive properties thought of as possible only with metamaterials. The recent surge in two-dimensional (2D) material research has also enabled PhP responses with atomically-thin materials. Such vast and extraordinary photonic responses can be utilized for a plethora of unusual effects for IR light. Examples include sub-diffraction surface wave guiding, artificial magnetism, exotic photonic dispersions, thermal emission enhancement, perfect absorption and enhanced near-field heat transfer. Finally, we discuss the tremendous potential impact of these IR functionalities for the advancement of IR sources and sensors, as well as for thermal management and THz-diagnostic imaging.

Sshape-assisted 2D MOF/graphene derived hybrids as exceptional lithium-ion battery electrodes

Abstract: Herein, a novel polymer-templated strategy is described to obtain 2D nickel-based MOF nanosheets using Ni(OH)2, squaric acid, and polyvinylpyrrolidone (PVP), where PVP has a dual role as a structure-directing agent, as well as preventing agglomeration of the MOF nanosheets. Furthermore, a scalable method is developed to transform the 2D MOF sheets to Ni7S6/graphene nanosheet (GNS) heterobilayers by in situ sulfidation using thiourea as a sulfur source. The Ni7S6/GNS composite shows an excellent reversible capacity of 1010 mAh g−1 at 0.12 A g−1 with a Coulombic efficiency of 98% capacity retention. The electrochemical performance of the Ni7S6/GNS composite is superior not only to nickel sulfide/graphene-based composites but also to other metal disulfide–based composite electrodes. Moreover, the Ni7S6/GNS anode exhibits excellent cycle stability (≈95% capacity retention after 2000 cycles). This outstanding electrochemical performance can be attributed to the synergistic effects of Ni7S6 and GNS, where GNS serves as a conducting matrix to support Ni7S6 nanosheets while Ni7S6 prevents restacking of GNS. This work opens up new opportunities in the design of novel functional heterostructures by hybridizing 2D MOF nanosheets with other 2D nanomaterials for electrochemical energy storage/conversion applications.

Direct Randomized Benchmarking for Multiqubit Devices.

Abstract: Benchmarking methods that can be adapted to multiqubit systems are essential for assessing the overall or ``holistic'' performance of nascent quantum processors. The current industry standard is Clifford randomized benchmarking (RB), which measures a single error rate that quantifies overall performance. But, scaling Clifford RB to many qubits is surprisingly hard. It has only been performed on one, two, and three qubits as of this writing. This reflects a fundamental inefficiency in Clifford RB: the $n$-qubit Clifford gates at its core have to be compiled into large circuits over the one- and two-qubit gates native to a device. As $n$ grows, the quality of these Clifford gates quickly degrades, making Clifford RB impractical at relatively low $n$. In this Letter, we propose a direct RB protocol that mostly avoids compiling. Instead, it uses random circuits over the native gates in a device, which are seeded by an initial layer of Clifford-like randomization. We demonstrate this protocol experimentally on two to five qubits using the publicly available ibmqx5. We believe this to be the greatest number of qubits holistically benchmarked, and this was achieved on a freely available device without any special tuning up. Our protocol retains the simplicity and convenient properties of Clifford RB: it estimates an error rate from an exponential decay. But, it can be extended to processors with more qubits---we present simulations on 10+ qubits---and it reports a more directly informative and flexible error rate than the one reported by Clifford RB. We show how to use this flexibility to measure separate error rates for distinct sets of gates, and we use this method to estimate the average error rate of a set of cnot gates.

Water properties under nano-scale confinement.

Abstract: Water is the universal solvent and plays a critical role in all known geological and biological processes. Confining water in nano-scale domains, as encountered in sedimentary rocks, in biological, and in engineered systems, leads to the deviations in water's physicochemical properties relative to those measured for the non-confined phase. In our comprehensive analysis, we demonstrate that nano-scale confinement leads to the decrease in the melting/freezing point temperature, density, and surface tension of confined water. With increasing degree of spatial confinement the population of networked water, as evidenced by alterations in the O-H stretching modes, increases. These analyses were performed on two groups of mesoporous silica materials, which allows to separate pore size effects from surface chemistry effects. The observed systematic effects of nano-scale confinement on the physical properties of water are driven by alterations to water's hydrogen-bonding network-influenced by water interactions with the silica surface - and has implications for how we understand the chemical and physical properties of liquids confined in porous materials.

Lessons from Two Design-Build-Test-Learn Cycles of Dodecanol Production in Escherichia coli Aided by Machine Learning.

Abstract: The Design-Build-Test-Learn (DBTL) cycle, facilitated by exponentially improving capabilities in synthetic biology, is an increasingly adopted metabolic engineering framework that represents a more systematic and efficient approach to strain development than historical efforts in biofuels and biobased products. Here, we report on implementation of two DBTL cycles to optimize 1-dodecanol production from glucose using 60 engineered Escherichia coli MG1655 strains. The first DBTL cycle employed a simple strategy to learn efficiently from a relatively small number of strains (36), wherein only the choice of ribosome-binding sites and an acyl-ACP/acyl-CoA reductase were modulated in a single pathway operon including genes encoding a thioesterase (UcFatB1), an acyl-ACP/acyl-CoA reductase (Maqu_2507, Maqu_2220, or Acr1), and an acyl-CoA synthetase (FadD). Measured variables included concentrations of dodecanol and all proteins in the engineered pathway. We used the data produced in the first DBTL cycle to train several machine-learning algorithms and to suggest protein profiles for the second DBTL cycle that would increase production. These strategies resulted in a 21% increase in dodecanol titer in Cycle 2 (up to 0.83 g/L, which is more than 6-fold greater than previously reported batch values for minimal medium). Beyond specific lessons learned about optimizing dodecanol titer in E. coli, this study had findings of broader relevance across synthetic biology applications, such as the importance of sequencing checks on plasmids in production strains as well as in cloning strains, and the critical need for more accurate protein expression predictive tools.

Efficient Hydrogen Production from Methanol Using a Single-Site Pt1/CeO2 Catalyst.

Abstract: Hydrogen is regarded as an attractive alternative energy carrier due to its high gravimetric energy density and only water production upon combustion. However, due to its low volumetric energy density, there are still some challenges in practical hydrogen storage and transportation. In the past decade, using chemical bonds of liquid organic molecules as hydrogen carriers to generate hydrogen in situ provided a feasible method to potentially solve this problem. Research efforts on liquid organic hydrogen carriers (LOHCs) seek practical carrier systems and advanced catalytic materials that have the potential to reduce costs, increase reaction rate, and provide a more efficient catalytic hydrogen generation/storage process. In this work, we used methanol as a hydrogen carrier to release hydrogen in situ with the single-site Pt1/CeO2 catalyst. Moreover, in this reaction, compared with traditional nanoparticle catalysts, the single site catalyst displays excellent hydrogen generation efficiency, 40 times higher than 2.5 nm Pt/CeO2 sample, and 800 times higher compared to 7.0 nm Pt/CeO2 sample. This in-depth study highlights the benefits of single-site catalysts and paves the way for further rational design of highly efficient catalysts for sustainable energy storage applications.

Rethinking How External Pressure Can Suppress Dendrites in Lithium Metal Batteries

Abstract: Author(s): Zhang, X; Wang, QJ; Harrison, KL; Jungjohann, K; Boyce, BL; Roberts, SA; Attia, PM; Harris, SJ | Abstract: We offer an explanation for how dendrite growth can be inhibited when Li metal pouch cells are subjected to external loads, even for cells using soft, thin separators. We develop a contact mechanics model for tracking Li surface and sub-surface stresses where electrodes have realistically (micron-scale) rough surfaces. Existing models examine a single, micron-scale Li metal protrusion under a fixed local current density that presses more or less conformally against a separator or stiff electrolyte. At the larger, sub-mm scales studied here, contact between the Li metal and the separator is heterogeneous and far from conformal for surfaces with realistic roughness: the load is carried at just the tallest asperities, where stresses reach tens of MPa, while most of the Li surface feels no force at all. Yet, dendrite growth is suppressed over the entire Li surface. To explain this dendrite suppression, our electrochemical/mechanics model suggests that Li avoids plating at the tips of growing Li dendrites if there is sufficient local stress; that local contact stresses there may be high enough to close separator pores so that incremental Li+ ions plate elsewhere; and that creep ensures that Li protrusions are gradually flattened. These mechanisms cannot be captured by single-dendrite-scale analyses.

Principles and Techniques of the Quantum Diamond Microscope

Abstract: We provide an overview of the experimental techniques, measurement modalities, and diverse applications of the Quantum Diamond Microscope (QDM). The QDM employs a dense layer of fluorescent nitrogen-vacancy (NV) color centers near the surface of a transparent diamond chip on which a sample of interest is placed. NV electronic spins are coherently probed with microwaves and optically initialized and read out to provide spatially resolved maps of local magnetic fields. NV fluorescence is measured simultaneously across the diamond surface, resulting in a wide-field, two-dimensional magnetic field image with adjustable spatial pixel size set by the parameters of the imaging system. NV measurement protocols are tailored for imaging of broadband and narrowband fields, from DC to GHz frequencies. Here we summarize the physical principles common to diverse implementations of the QDM and review example applications of the technology in geoscience, biology, and materials science.