In silico catalyst design is a grand challenge of chemistry. Traditional computational approaches have been limited by the need to compute properties for an intractably large number of possible ...catalysts. Recently, inverse design methods have emerged, starting from a desired property and optimizing a corresponding chemical structure. Techniques used for exploring chemical space include gradient-based optimization, alchemical transformations, and machine learning. Though the application of these methods to catalysis is in its early stages, further development will allow for robust computational catalyst design. This review provides an overview of the evolution of inverse design approaches and their relevance to catalysis. The strengths and limitations of existing techniques are highlighted, and suggestions for future research are provided.
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Flexible reduced graphene oxide (rGO) sheets are being considered for applications in portable electrical devices and flexible energy storage systems. However, the poor mechanical properties and ...electrical conductivities of rGO sheets are limiting factors for the development of such devices. Here we use MXene (M) nanosheets to functionalize graphene oxide platelets through Ti-O-C covalent bonding to obtain MrGO sheets. A MrGO sheet was crosslinked by a conjugated molecule (1-aminopyrene-disuccinimidyl suberate, AD). The incorporation of MXene nanosheets and AD molecules reduces the voids within the graphene sheet and improves the alignment of graphene platelets, resulting in much higher compactness and high toughness. In situ Raman spectroscopy and molecular dynamics simulations reveal the synergistic interfacial interaction mechanisms of Ti-O-C covalent bonding, sliding of MXene nanosheets, and π-π bridging. Furthermore, a supercapacitor based on our super-tough MXene-functionalized graphene sheets provides a combination of energy and power densities that are high for flexible supercapacitors.
Worldwide commercial interest in carbon nanotubes (CNTs) is reflected in a production capacity that presently exceeds several thousand tons per year. Currently, bulk CNT powders are incorporated in ...diverse commercial products ranging from rechargeable batteries, automotive parts, and sporting goods to boat hulls and water filters. Advances in CNT synthesis, purification, and chemical modification are enabling integration of CNTs in thin-film electronics and large-area coatings. Although not yet providing compelling mechanical strength or electrical or thermal conductivities for many applications, CNT yarns and sheets already have promising performance for applications including supercapacitors, actuators, and lightweight electromagnetic shields.
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Maximum and minimum stomatal conductance, as well as stomatal size and rate of response, are known to vary widely across plant species, but the functional relationship between these static and ...dynamic stomatal properties is unknown. The objective of this study was to test three hypotheses: (i) operating stomatal conductance under standard conditions (g op) correlates with minimum stomatal conductance prior to morning light g min(dawn); (ii) stomatal size (S) is negatively correlated with g op and the maximum rate of stomatal opening in response to light, (dg/dt)max; and (iii) g op correlates negatively with instantaneous water-use efficiency (WUE) despite positive correlations with maximum rate of carboxylation (Vc max) and light-saturated rate of electron transport (J max). Using five closely related species of the genus Banksia, the above variables were measured, and it was found that all three hypotheses were supported by the results. Overall, this indicates that leaves built for higher rates of gas exchange have smaller stomata and faster dynamic characteristics. With the aid of a stomatal control model, it is demonstrated that higher g op can potentially expose plants to larger tissue water potential gradients, and that faster stomatal response times can help offset this risk.
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The global COVID-19 pandemic has led to an urgent need for scalable methods for clinical diagnostics and viral tracking. Next generation sequencing technologies have enabled large-scale genomic ...surveillance of SARS-CoV-2 as thousands of isolates are being sequenced around the world and deposited in public data repositories. A number of methods using both short- and long-read technologies are currently being applied for SARS-CoV-2 sequencing, including amplicon approaches, metagenomic methods, and sequence capture or enrichment methods. Given the small genome size, the ability to sequence SARS-CoV-2 at scale is limited by the cost and labor associated with making sequencing libraries.
Here we describe a low-cost, streamlined, all amplicon-based method for sequencing SARS-CoV-2, which bypasses costly and time-consuming library preparation steps. We benchmark this tailed amplicon method against both the ARTIC amplicon protocol and sequence capture approaches and show that an optimized tailed amplicon approach achieves comparable amplicon balance, coverage metrics, and variant calls to the ARTIC v3 approach.
The tailed amplicon method we describe represents a cost-effective and highly scalable method for SARS-CoV-2 sequencing.
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
The coloration of some butterflies, Pachyrhynchus weevils, and many chameleons are notable examples of natural organisms employing photonic crystals to produce colorful patterns. Despite advances in ...nanotechnology, we still lack the ability to print arbitrary colors and shapes in all three dimensions at this microscopic length scale. Here, we introduce a heat-shrinking method to produce 3D-printed photonic crystals with a 5x reduction in lattice constants, achieving sub-100-nm features with a full range of colors. With these lattice structures as 3D color volumetric elements, we printed 3D microscopic scale objects, including the first multi-color microscopic model of the Eiffel Tower measuring only 39 µm tall with a color pixel size of 1.45 µm. The technology to print 3D structures in color at the microscopic scale promises the direct patterning and integration of spectrally selective devices, such as photonic crystal-based color filters, onto free-form optical elements and curved surfaces.
The coherent elastic scattering of neutrinos off nuclei has eluded detection for four decades, even though its predicted cross section is by far the largest of all low-energy neutrino couplings. This ...mode of interaction offers new opportunities to study neutrino properties and leads to a miniaturization of detector size, with potential technological applications. We observed this process at a 6.7σ̃ confidence level, using a low-background, 14.6-kilogram CsINa scintillator exposed to the neutrino emissions from the Spallation Neutron Source at Oak Ridge National Laboratory. Characteristic signatures in energy and time, predicted by the standard model for this process, were observed in high signal-to-background conditions. Improved constraints on nonstandard neutrino interactions with quarks are derived from this initial data set.
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Trichinellosis is one of the most important foodborne zoonotic diseases, with worldwide distribution. While human risk for trichinellosis has historically been linked to pork, modern pork production ...systems and slaughter inspection programs have reduced or eliminated pork as a source for trichinellosis in many countries. While pork may no longer pose a significant risk for trichinellosis, many other animal species may be hosts for Trichinella species nematodes and when human consume meat from these animal species, there may be risk for acquiring trichinellosis. This review article describes the various non-pork meat sources of human trichinellosis outbreaks, where these outbreaks have occurred and some of the factors that contribute to human risk. The literature reviewed here provides evidence of the persistence of Trichinella as a human health risk for people who eat meat from feral and wild carnivores and scavengers, as well as some herbivores that have been shown to harbor Trichinella larvae. It points to the importance of education of hunters and consumers of these meats and meat products.
•Trichinellosis is one of the most important foodborne zoonotic diseases.•This paper describes the various non-pork meat sources of trichinellosis.•Wild boar, horse and beer are common non-pork meat sources of trichinellosis.•Dog, mutton, turtle, jackal, cougar and walrus meats are unusual sources of infection.•Education of hunters and consumers of these meats is necessary.
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The goal of this work is to develop an inexpensive low‐temperature process that provides polymer‐free, high‐strength, high‐toughness, electrically conducting sheets of reduced graphene oxide (rGO). ...To develop this process, we have evaluated the mechanical and electrical properties resulting from the application of an ionic bonding agent (Cr3+), a π–π bonding agent comprising pyrene end groups, and their combinations for enhancing the performance of rGO sheets. When only one bonding agent was used, the π–π bonding agent is much more effective than the ionic bonding agent for improving both the mechanical and electrical properties of rGO sheets. However, the successive application of ionic bonding and π–π bonding agents maximizes tensile strength, toughness, long‐term electrical stability in various corrosive solutions, and resistance to mechanical abuse and ultrasonic dissolution. Using a combination of ionic bonding and π–π bonding agents, high tensile strength (821 MPa), high toughness (20 MJ m−3), and electrical conductivity (416 S cm−1) were obtained, as well as remarkable retention of mechanical and electrical properties during ultrasonication and mechanical cycling by both sheet stretch and sheet folding, suggesting high potential for applications in aerospace and flexible electronics.
An inexpensive, low‐temperature process is demonstrated that provides polymer‐free, high strength, tough, electrically conducting, and foldable graphene sheets via sequential ionic and π bridging between reduced graphene oxide platelets. The sequentially bridged graphene sheets have a similar in‐plane strength as the carbon fiber composites used for airplanes, and much higher ability to absorb mechanical energy in all sheet plane directions.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SAZU, SBCE, SBMB, UL, UM, UPUK
The demand for high-modulus, high-strength, lightweight materials has continuously driven the bottom-up assembly of carbon nanostructures into high-performance bulk carbon materials, such as graphene ...sheets and carbon nanotube yarns. Carbyne, often called linear carbon, has a higher predicted gravimetric modulus and gravimetric strength than any other form of carbon, but possibly reacts under near-ambient conditions because of the extended sp 1 hybridization. The successful fabrication of carbon nanotube wrapped single carbyne chain (Shi et al. Nat. Mater. 2016, 15, 634) suggests the possibility of carbyne’s bulk production. Herein, we designed a type of carbon assembly that includes a possibly large array of carbyne chains confined within a single-walled nanotube sheath (nanotube wrapped carbynes, NTWCs), in which carbyne chains act as reinforcing building blocks, and the carbon nanotube sheath protects the multiple carbyne chains against chemical or topochemical reaction. We showed that NTWCs exhibit confinement-enhanced stabilities, even when they contain multiple neighboring carbyne chains. We developed a mechanics model for exploring the mechanical properties of NTWCs. On the basis of this model, the gravimetric modulus (and strength) of NTWCs was predicted to increase from 356.4 (50.25) to 977.2 GPa·g–1·cm3 (71.20 GPa·g–1·cm3) as the mass ratio of carbyne carbons to sheath carbons increases, which is supported by atomistic simulations. The highest calculated gravimetric modulus and strength of NTWCs are 174.2% and 41.7%, respectively, higher than those of either graphene or carbon nanotubes. The corresponding highest values of engineering modulus and strength of NTWCs with a density of 1.54 g·cm–3 are 1505 and 109.6 GPa, respectively. Hence, NTWCs are promising for uses in high-modulus, high-strength, lightweight composites.
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