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At least 1,765 records · Page 98

Production of Biofuels from Biomass by Fungi

The use of abundantly available lignocellulosic biomass as a feedstock for biofuels has emerged as a sustainable alternative to fossil fuels. Industries across the world have shifted their focus to enhancing bioconversion through fungi, efficient and tractable organisms capable of producing valuable cost-effective enzymes. The many capabilities of fungal species offer opportunities for the tailored production of valuable compounds from a variety of substrates. This review details a high level examination of how fungal enzymes degrade plant polysaccharides to simple sugars through the sensitive coordination of transcription factors. Scientists have used a variety of tools like genetically engineering fungi, combining various species, and altering industrial/process conditions to enhance biomass deconstruction and fermentation while solving obstacles like inhibitory compounds. While ethanol and biodiesel are highlighted, additional biofuels are mentioned. These advances have uncovered themes like synergism and biocatalysis, led to the discovery of new fungal species, and revealed unique enzymatic mechanisms. Notably, this research highlights the complexity of metabolic systems within and between fungi. Fungi have been indispensable to the biofuel industry and future research will be crucial for energy sustainability.

Ottum, Eva MN↗

Experiments at Jefferson Lab

This chapter presents experiments conducted at Thomas Jefferson National Accelerator Facility (Jefferson Lab), a U.S. Department of Energy national laboratory in Newport News, Virginia. There, physicists exploring the nature of matter make use of the Continuous Electron Beam Accelerator Facility (CEBAF), a DOE Office of Science user facility that enables the research of more than 1,650 scientists worldwide. CEBAF’s precise electron beams can reach energies up to 12 billion electron-volts and exhibit high degrees of polarization. Jefferson Lab’s first experiment began taking data in 1995. Since then, the facility has become a world leader in the study of quantum chromodynamics. Today, experiments are carried out simultaneously in four experimental halls, each with specialized capabilities. The primary instruments in use are focusing or large-acceptance magnetic spectrometers, many of which feature superconducting elements. Jefferson Lab’s physics program provides unprecedented insight into the particles and forces that shape the visible universe.

Achenbach, Patrick [Thomas Jefferson National Acce↗

Building Toward the Future in Chemical and Materials Simulation with Accessible and Intelligently Designed Web Applications

Over the last few decades, significant progress has been made in the development and use of electronic structure and other molecular simulation methods. As these methods become more mature and are able to simulate larger and more complex chemical simulations, the need for improvement in scientific visualization, molecular builders, simplified input to simulation methods, and the development of new approaches and languages to describe simulations, along with workflows to carry them out, becomes more apparent. In this chapter, we describe our recent efforts in developing a prototype open-source computational tool called Arrows that combines NWChem, SQL and NoSQL databases, email, web APIs, and web applications in a way that make molecular and materials modeling accessible to all scientists and engineers. At the same time, because of its simplified input, it provides a framework for expert users to carry out large numbers of calculations and run complex workflows.

Development of gas chromatographic pattern recognition and classification tools for compliance and forensic analyses of fuels: A review

Gas chromatography (GC) is undoubtedly the analytical technique of choice for analyzing the composition of petroleum-based fuels. Over the past twenty years, as comprehensive two-dimensional gas chromatography (GC×GC) has evolved, fuel analysis has often been highlighted in scientific reports, as their complexity allows for illustration of the impressive peak capacity gains afforded by GC×GC. Indeed, several research groups in recent years have applied GC×GC and chemometrics to demonstrate the potential of these analytical tools to address important compliance (tax evasion, tax credits, physical quality standards) and forensic (arson investigations, oil spills) applications involving fuels. None the less, routine use of GC×GC in forensic laboratories has been limited largely by (1) legal and regulatory guidelines, (2) lack of chemometrics training, and (3) concerns about the reproducibility of GC×GC. The goal of this review is to highlight recent advances in one-dimensional GC (1D-GC) and GC×GC analyses of fuels for compliance and forensic applications, in an effort to assist scientists in overcoming the aforementioned hindrances. An introduction to 1D-GC principles, GC×GC technology (column stationary phases and modulators) and several chemometric techniques will be provided. More specifically, chemometric techniques will be broken down into (1) signal pre-processing, (2) peak decomposition, identification and quantification, and (3) classification and pattern recognition. Examples of compliance and forensic applications will be discussed, with particular emphasis on the demonstrated success of the employed chemometric techniques. Overall, this review will hopefully make 1D-GC and GC×GC coupled with chemometric data analysis tools more accessible to the larger scientific community, and aid in eventual widespread standardization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Building blocks for a digital twin of additive manufacturing

Properties and serviceability of additively manufactured components are affected by their geometry, microstructure and defects. These important attributes are now optimized by trial and error because the essential process variables cannot currently be selected from scientific principles. A recourse is to build and rigorously validate a digital twin of the additive manufacturing process that can provide accurate predictions of the spatial and temporal variations of metallurgical parameters that affect the structure and properties of components. Key building blocks of a computationally efficient first-generation digital twin of laser-based directed energy deposition additive manufacturing utilize a transient, three-dimensional model that calculates temperature and velocity fields, cooling rates, solidification parameters and deposit geometry. The measured profiles of stainless steel 316L and Alloy 800H deposits as well as the secondary dendrite arm spacing (SDAS) and Vickers hardness measurements are used to validate the proposed digital twin. The predicted cooling rates, temperature gradients, solidification rates, SDAS and micro-hardness values are shown to be more accurate than those obtained from a commonly used heat conduction calculation. Finally, these metallurgical building blocks serve as a phenomenological framework for the development of a digital twin that will make the expanding knowledge base of additive manufacturing usable in a practical way for all scientists and engineers.

36 MATERIALS SCIENCE↗

A systematic analysis of phase stability in refractory high entropy alloys utilizing linear and non-linear cluster expansion models

We report that obtaining surrogate models for various types of materials has long been a goal of computational material scientists and physicists, as they allow the calculation of thermodynamic quantities and properties of interest far more efficiently than DFT. Many surrogate models, including interatomic potentials generated by machine learning algorthims and cluster expansions, rely on incorporating many-body interactions such as three-body or four-body interactions. When utilizing machine learning algorithms for interatomic potentials, it is common to start with two-body interactions and systematically include three- and four-body clusters to improve the fit, stopping when including the additional clusters does not measurably change the predictive power of the model. In cluster expansions for FCC and related lattices, it is often enough to include mostly two-body interactions and a handful of three-body interactions. However, it remains to be seen whether those will be enough in the case of lattices with a lower packing fraction, such as BCC.

36 MATERIALS SCIENCE↗

A stochastic scan strategy for grain structure control in complex geometries using electron beam powder bed fusion

Spatial control of microstructure within a three-dimensional component has been a dream of materials scientists for centuries. However, limitations in traditional manufacturing processes prevent detailed control over the distribution of microstructures in a single part. Here, we demonstrate the ability to control grain structure and crystallographic texture during metal additive manufacturing for arbitrary cross-sections of a practical size, with profound implications for the design and optimization of next-generation products. The key to this advance is a new geometry agnostic scan path algorithm that manipulates the spatial distribution of solidification conditions. Utilizing a fundamental understanding of solidification dynamics and a model of the heat transfer during processing, we have designed this algorithm to manipulate the natural competition between epitaxial dendrite growth and grain nucleation. With this algorithm, we successfully controlled the grain structure of Ni-based superalloy IN718 in the shape of the Mona Lisa.

36 MATERIALS SCIENCE↗

The AmeriFlux network: A coalition of the willing

AmeriFlux scientists were early adopters of a network-enabled approach to ecosystem science that continues to transform the study of land-atmosphere interactions. In the 20 years since its formation, AmeriFlux has grown to include more than 260 flux tower sites in the Americas that support continuous observation of ecosystem carbon, water, and energy fluxes. Many of these sites are co-located within a similar climate regime, and more than 50 have data records that exceed 10 years in length. In this prospective assessment of AmeriFlux's strengths in a new era of network-enabled ecosystem science, we discuss how the longevity and spatial distribution of AmeriFlux data make them exceptionally well suited for disentangling ecosystem response to slowly evolving changes in climate and land-cover, and to rare events like droughts and biological disturbances. More recently, flux towers have also been integrated into environmental observation networks that have broader scientific goals; in North America these include the National Ecological Observatory Network (NEON), Critical Zone Observatory network (CZO), and Long-Term Ecological Research network (LTER). AmeriFlux stands apart from these other networks in its reliance on voluntary participation of individual sites, which receive funding from diverse sources to pursue a wide, transdisciplinary array of research topics. This diffuse, grassroots approach fosters methodological and theoretical innovation, but also challenges network-level data synthesis and data sharing to the network. In conclusion, while AmeriFlux has had strong ties to other regional flux networks and FLUXNET, better integration with networks like NEON, CZO and LTER provides opportunities for new types of cooperation and synergies that could strengthen the scientific output of all these networks.

54 ENVIRONMENTAL SCIENCES↗

AFM Special Issue Summary - Integrating Surface Flux with Boundary Layer Measurements

To help bridge science topics related to land-atmosphere interactions, we organized a virtual special issue in this journal (Agricultural and Forest Meteorology [AFM]) entitled, “Land-Atmosphere Interactions: Integrating Surface Flux with Boundary Layer Measurements.” The motivation for the special issue was driven by existing disciplinary barriers between research areas that all address land-atmosphere interactions. In particular, it addressed research silos between those who study features of the land surface, surface fluxes (including water, energy, and trace gases), atmospheric boundary layer growth and thermodynamics, and atmospheric composition and aerosols. The special issue sought to bring these communities together to integrate multiple observations across the soil-vegetation-atmosphere continuum with the aim of 1) improving broader understanding of land-atmosphere interactions, feedbacks, and coupling, 2) fostering new collaborations between atmospheric and surface flux scientists, and 3) identifying new paths for integrative research. In this report we provide an overview and synthesis of the special issue.

58 GEOSCIENCES↗

Evaluating agricultural trade-offs in the age of sustainable development

Here, a vibrant, resilient and productive agricultural sector is fundamental to achieving the Sustainable Development Goals. Bringing about such a transformation requires optimizing a range of agronomic, environmental and socioeconomic outcomes from agricultural systems – from crop yields, to biodiversity, to human nutrition. However, these outcomes are not independent of each other – they interact in both positive and negative ways, creating the potential for synergies and trade-offs. Consequently, transforming the agricultural sector for the age of sustainable development requires tracking these interactions, assessing if objectives are being achieved and allowing for adaptive management within the diverse agricultural systems that make up global agriculture. This paper reviews the field of agricultural trade-off analysis, which has emerged to better understand these interactions – from field to farm, region to continent. Taking a “cradle-to-grave” approach, we distill agricultural trade-off analysis into four steps: characterizing the decision setting and identifying the context-specific indicators needed to assess agricultural sustainability, selecting the methods for generating indicator values across different scales, deciding on the means of evaluating and communicating the trade-off options with stakeholders and decision-makers, and improving uptake of trade-off analysis outputs by decision-makers. Given the breadth of the Sustainable Development Goals and the importance of agriculture to many of them, we assess notions of human well-being beyond income or direct health concerns (e.g. related to gender, equality, nutrition), as well as diverse environmental indicators ranging from soil health to biodiversity to climate forcing. Looking forward, areas of future work include integrating the four steps into a single modeling platform and connecting tools across scales and disciplines to facilitate trade-off analysis. Likewise, enhancing the policy relevance of agricultural trade-off analysis requires improving scientist-stakeholder engagement in the research process. Only then can this field proactively address trade-off issues that are integral to sustainably intensifying local and global agriculture – a critical step toward successfully implementing the Sustainable Development Goals.

54 ENVIRONMENTAL SCIENCES↗

The AGN-201 Digital Twin: A test bed for remotely monitoring nuclear reactors

Research reactors have historically provided researchers and scientists with a means for testing and understanding the workings of nuclear phenomena. With the lack of new research reactors built in the past decades, it is important now more than ever to utilize and provide evidence for the usefulness of research reactors. Here, this work explores the use of the AGN-201 research reactor at Idaho State University as a test bed for developing a digital twin (named the AGN-201 DT) to realize remote monitoring for nuclear reactors. The goal of the AGN-201 DT is to monitor the AGN-201 reactor and detect when undeclared events take place to provide information for a monitoring agency. The AGN-201 DT was able to detect (without a priori knowledge) when multiple undeclared experiments were placed in the core using on-the-fly machine learning and reactor physics analysis. The AGN-201 reactor provided a test bed for developing, deploying, and testing a digital twin for monitoring nuclear reactors.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Analysis of an optical imaging system prototype for autonomously monitoring zooplankton in an aquaculture facility

Traditional approaches to biomonitoring in aquatic systems, such as sample collection, sorting, and identification, require significant time and effort, thereby limiting the spatiotemporal resolution of sample collection. Additionally, collection and preservation of samples for subsequent taxonomic identification and enumeration leads to mortality of organisms. Recent advances in technologies that utilize optical imaging and machine learning have provided new opportunities to expedite biomonitoring and lead to significant cost savings. These technologies can be advantageous to scientists or managers that conduct routine biomonitoring to inform operations, as in the case of aquaculture facilities. The Small Aquatic Organism optical imaging system (SAO) is a high-throughput optical imaging and classification prototype system that relies on computer vision and machine learning (Support Vector Machines, or SVMs) to autonomously identify and enumerate aquatic organisms. The SAO provides a more sustainable method of collecting large volumes of data and has the benefit of being used in situ. In this study, we tested the performance of the SAO in providing comparable results to manual zooplankton community monitoring in ten ponds at an aquaculture facility. We performed a side-by-side study comparing the sampling methods of plankton tow nets, where major zooplankton taxonomic classes were manually identified and enumerated, to sampling with the SAO. Vouchered samples were used to develop a training library for the SAO, where classes consisted of water boatman and zooplankton groups: cladocerans, copepod adults, copepod nauplii, and rotifers. SAO imagery was manually classified and compared with predicted results for validation. Accuracy for the SVM classifier of the SAO was 37.4 %. Convolutional Neural Networks (CNN) and Random Forest classifiers were also applied to SAO imagery and image features for comparison. The best CNN model and our Random Forest model had accuracies of 80.4 % and 46.6 % respectively. Challenges faced included the small size of copepod nauplii and rotifers and the limited resolution of the imaging camera, although there are tradeoffs between imaging resolution and the sample processing rate. Furthermore, our comparison shows that advancement in both optical imaging and ML are needed in order for the SAO prototype to yield comparable results to manual community monitoring in an aquaculture facility.

54 ENVIRONMENTAL SCIENCES↗

New Directions: GEIA’s 2020 Vision for Better Air Emissions Information

We are witnessing a crucial change in how we quantify and understand emissions of greenhouse gases and air pollutants, with an increasing demand for science-based transparent emissions information produced by robust community efforts. Today’s scientific capabilities, with near-real-time in-situ and remote sensing observations combined with forward and inverse models and a better understanding of the controlling processes, are contributing to this transformation and providing new approaches to derive, verify, and forecast emissions (Tong et al., 2011; Frost et al., 2012) and to quantify their impacts on the environment (e.g., Bond et al., 2013). At the same time, the needs for emissions information and the demands for their accuracy and consistency have grown. Changing economies, demographics, agricultural practices, and energy sources, along with mandates to evaluate emissions mitigation efforts, demonstrate compliance with legislation, and verify treaties, are leading to new challenges in emissions understanding. To quote NOAA Senior Technical Scientist David Fahey, "We are in the Century of Accountability. Emissions information is critical not only for environmental science and decision-making, but also as an instrument of foreign policy and international diplomacy." Emissions quantification represents a key step in explaining observed variability and trends in atmospheric composition and in attributing these observed changes to their causes. Accurate emissions data are necessary to identify feasible controls that reduce adverse impacts associated with air quality and climate and to track the success of implemented policies. To progress further, the international community must improve the understanding of drivers and contributing factors to emissions, and it must strengthen connections among and within different scientific disciplines that characterize our environment and entities that protect the environment and influence further emissions. The Global Emissions InitiAtive, GEIA (http://www.geiacenter.org/), is a center for emissions information exchange and competence building created in 1990 in response to the need for high quality global emissions data (Graedel et al., 1993). While the past two decades have seen considerable progress in developing, improving and assessing emission estimates, emissions continue to be a major contributor to overall uncertainty in atmospheric model simulations. Moving forward, GEIA aims to help build emissions knowledge in a rapidly evolving society by: 1) enhancing understanding, quantification, and analysis of emissions processes; 2) improving access to emissions information; and 3) strengthening the community of emissions groups involved in research, assessment, operations, regulation and policy.

Frost, G. J.↗

Using gap-filled MAIAC AOD and WRF-Chem to estimate daily PM 2.5 concentrations at 1 km resolution in the Eastern United States

To link short-term exposures of air pollutants to health outcomes, scientists must use high temporal and spatial resolution estimates of PM 2.5 concentrations. We develop a daily PM 2.5 product at 1 × 1 km 2 spatial resolution across the eastern United States (east of 90° W) with the aid of 1 × 1 km 2 MAIAC aerosol optical depth (AOD) data, 36 × 36 km 2 WRF-Chem output, 1 × 1 km 2 land-use type from the National Land Cover Database, and 0.125° × 0.125° ERA-Interim re-analysis meteorology. A gap-filling technique is applied to MAIAC AOD data to construct robust daily estimates of AOD when the satellite data are missing (e.g., areas obstructed by clouds or snow cover). The input data are incorporated into a multiple-linear regression model trained to surface observations of PM 2.5 from the EPA Air Quality System (AQS) monitoring network. The model generates a high-fidelity estimate (r 2 = 0.75 using a 10-fold random cross-validation) of daily PM 2.5 throughout the eastern United States. Of the inputs to the statistical model, WRF-Chem output (r 2 = 0.66) is the most important contributor to the skill of the model. MAIAC AOD is also a strong contributor (r 2 = 0.52). Daily PM 2.5 output from our statistical model can be easily integrated into county-level epidemiological studies. The novelty of this project is that we are able to simulate PM 2.5 in a computationally efficient manner that is constrained to ground monitors, satellite data, and chemical transport model output at high spatial resolution (1 × 1 km 2 ) without sacrificing the temporal resolution (daily) or spatial coverage (>2,000,000 km 2 ).

47 OTHER INSTRUMENTATION↗

The moving target of visualization software for an increasingly complex world

Visualization has evolved into a mature scientific field and it has also become widely accepted as a standard approach in diverse fields, including physics, life sciences, and business intelligence. However, despite its successful development, there are still many open research questions that require customized implementations in order to explore and establish concepts, and to perform experiments and take measurements. Many methods and tools have been developed and published but most are stand-alone prototypes and have not reached a mature state that can be used in a reliable manner by collaborating domain scientists or a wider audience. In this study, we discuss the challenges, solutions, and open research questions that affect the development of sophisticated, relevant, and novel scientific visualization solutions with minimum overheads. Furthermore, we summarize and discuss the results of a recent National Institute of Informatics Shonan seminar on these topics.

97 MATHEMATICS AND COMPUTING↗

NeRVI: Compressive neural representation of visualization images for communicating volume visualization results

We present NeRVI, a new deep-learning approach that compresses a large collection of visualization images generated from time-varying data for communicating volume visualization results. Based on an image-based implicit neural representation, our approach represents tens of thousands of high-resolution rendering images parametrized by different parameters via a hybrid model of multilayer perceptrons and convolutional neural networks. Here, our model predicts images and corresponding masks, and the masks are utilized for loss computation and network training to capture fine structural details and small components. In conjunction with model quantization and weight encoding, NeRVI yields highly compact compressive neural representations while preserving the image fidelity well. We demonstrate the effectiveness of NeRVI with isosurface rendering and direct volume rendering images generated from multiple data sets and compare NeRVI with other state-of-the-art deep learning-based (InSituNet, SIREN, NeRF, and NeRV) methods. Quantitative and qualitative results show that NeRVI provides an alternative solution that augments domain scientists' ability to manage, represent, and communicate scientific visualization output.

97 MATHEMATICS AND COMPUTING↗

Quantification of the carbon bonding state in amorphous carbon materials: A comparison between EELS and NEXAFS measurements

In this report the quantitative determination of the carbon hybridization is critical for establishing processing-structure-properties relationships for carbon-based materials, including amorphous carbon coatings. While several techniques have been employed to characterize the amount of sp 2 and sp 3 carbon in these materials, direct comparisons between analytical results are limited. Here, we compare near edge X-ray absorption fine structure (NEXAFS) spectra of a silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) coating acquired in synchrotron-based scanning transmission X-ray microscopy (STXM) mode with electron energy loss spectra (EELS) obtained from the same a-C:H:Si:O lamella. While the fractions of sp 2 carbon computed from STXM and EELS spectra are in close agreement, the comparison of NEXAFS spectra acquired in STXM mode with NEXAFS spectra collected in partial electron yield mode on a flat a-C:H:Si:O surface indicated that the destructive preparation of thin lamellae for STXM analyses induces variations in the structure of a-C:H:Si:O, namely the breakage of carbon-silicon and carbon-hydrogen bonds, a change in ordering of sp 2 -bonded carbon, and an increase in the sp 2 carbon fraction. These findings can help scientists in the careful interpretation of spectroscopic results obtained from the analysis of samples made of metastable materials after the destructive preparation of specimens for analytical purposes.

36 MATERIALS SCIENCE↗