Relating Electronic and Geometric Structure of Atomic Layer Deposited BaTiO 3 to its Electrical Properties
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Torgersen, Jan↗
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Results for “function composition”
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Preparation of hydroxyapatite nanoparticles by sol-gel method with optimum processing parameters
Many studies have been carried out in order to prepare hydroxyapatite (HAp) by various methods. In this study, we focused on the preparation of HAp nanoparticles by using sol-gel technique in which few parameters are optimized which were stirring rate, aging time and sintering temperature. HAp nanoparticles were prepared by using precursors of calcium nitrate tetrahydrate, Ca(NO{sub 3}){sub 2}.4H{sub 2}O and phosphorous pentoxide, P{sub 2}O{sub 5}. Both precursors are mixed in ethanol respectively before they were mixed together in which it formed a stable sol. Fourier transform infrared (FTIR), X-ray diffraction (XRD) and Scanning electron microscopy (SEM) were used for its characterization in terms of functional group, phase composition, crystallite size and morphology of the nanoparticles produced. FTIR spectra showed that the functional groups that present in all five samples were corresponding to the formation of HAp. Besides, XRD shows that only one phase was formed which was hydroxyapatite. Meanwhile, SEM shows that the small particles combine together to form agglomeration.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Increasing Compressed Gas Energy Storage Density Using CO2–N2 Gas Mixture
This paper demonstrates a new method by which the energy storage density of compressed air systems is increased by 56.8% by changing the composition of the compressed gas to include a condensable component. A higher storage density of 7.33 MJ/m3 is possible using a mixture of 88% CO2 and 12% N2 compared to 4.67 MJ/m3 using pure N2. This ratio of gases representing an optimum mixture was determined through computer simulations that considered a variety of different proportions from pure CO2 to pure N2. The computer simulations are based on a thermodynamic equilibrium model that predicts the mixture composition as a function of volume and pressure under progressive compression to ultimately identify the optimal mixture composition (88% CO2 + 12% N2). The model and simulations predict that the optimal gas mixture attains a higher energy storage density than using either of the pure gases.
25 ENERGY STORAGE↗
Controlled release of hydrogen from composite nanoparticles
Multi-functional materials for use in reversible, high-capacity hydrogen separation and/or storage are described. Also described are systems incorporating the materials. The multi-functional materials combine a hydrogen absorbing material with a high-efficiency and anon-contact energy absorbing material in a composite nanoparticle. The non-contact energy absorbing material include magnetic and/or plasmonic materials. The magnetic or plasmonic materials of the composite nanoparticles can provide localized heating to promote release of hydrogen from the hydrogen storage component of the composite nanoparticles.
08 HYDROGEN↗
Nanolipoprotein particles and related compositions, methods and systems
Functionalized nanolipoprotein particle presenting an anchor substrate compound for binding with a corresponding anchor compound presented on a target molecule, and related compositions methods and systems.
59 BASIC BIOLOGICAL SCIENCES↗
Fluorescent detection of cholesterol using p-Sulfonatocalix[4]arene functionalized carbon nanotubes and thermally reduced graphite oxide composites
In the present study, carbon nanotube (CNT), thermally reduced graphite oxide (TRGO), and CNT-TRGO were functionalized with p-sulfonatocalix[4]arene (SC4) and then investigated for fluorescent detection of cholesterol in the presence of rhodamine 6G (R6G). All of the composite samples show effective quenching of R6G fluorescent intensity without cholesterol, but the fluorescence intensity significantly increases with the addition of cholesterol. The results indicate a strong interaction between SC4 composites and cholesterol rather than between the SC4 composites and R6G, increasing R6G fluorescence intensity in the presence of cholesterol due to the release of R6G from the SC4 composites. Formation of the complex, made of the SC4 composite plus the cholesterol, enables the detection of cholesterol in the wide range of cholesterol concentration up to 109 µM. The binding constant between SC4 and cholesterol has been calculated, indicating that the SC4 composites display the maximum binding constant of 1.9 × 10 4 M -1 with cholesterol.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Non-mercury methylating microbial taxa are integral to understanding links between mercury methylation and elemental cycles in marine and freshwater sediments
The goal of this study was to explore the role of non-mercury (Hg) methylating taxa in mercury methylation and to identify potential links between elemental cycles and Hg methylation. Statistical approaches were utilized to investigate the microbial community and biochemical functions in relation to methylmercury (MeHg) concentrations in marine and freshwater sediments. Sediments were collected from the methylation zone (top 15 cm) in four Hg-contaminated sites. Both abiotic (e.g., sulfate, sulfide, iron, salinity, total organic matter, etc.) and biotic factors (e.g., hgcA, abundances of methylating and non-methylating taxa) were quantified. Random forest and stepwise regression were performed to assess whether non-methylating taxa were significantly associated with MeHg concentration. Co-occurrence and functional network analyses were constructed to explore associations between taxa by examining microbial community structure, composition, and biochemical functions across sites. Regression analysis showed that approximately 80% of the variability in sediment MeHg concentration was predicted by total mercury concentration, the abundances of Hg methylating taxa, and the abundances of the non-Hg methylating taxa. The co-occurrence networks identified Paludibacteraceae and Syntrophorhabdaceae as keystone non Hg methylating taxa in multiple sites, indicating the potential for syntrophic interactions with Hg methylators. Strong associations were also observed between methanogens and sulfate-reducing bacteria, which were likely symbiotic associations. The functional network results suggested that non-Hg methylating taxa play important roles in sulfur respiration, nitrogen respiration, and the carbon metabolism-related functions methylotrophy, methanotrophy, and chemoheterotrophy. Interestingly, keystone functions varied by site and did not involve carbon- and sulfur-related functions only. In conclusion, our findings highlight associations between methylating and non-methylating taxa and sulfur, carbon, and nitrogen cycles in sediment methylation zones, with implications for predicting and understanding the impact of climate and land/sea use changes on Hg methylation.
54 ENVIRONMENTAL SCIENCES↗
Laccase-mediated functionalization of chitosan with 4-hexyloxyphenol enhances antioxidant and hydrophobic properties of copolymer
In this paper, an effective method to functionalize chitosan with 4-hexyloxyphenol (HP) under homogeneous reaction conditions was developed using laccase as the catalyst. The resulting copolymer was characterized for chemical structure, grafted-HP content, surface morphology, thermal stability, antioxidant capacity, hydrophobic properties and tensile strength. Solid-state 13 C NMR spectrum confirmed the incorporation of HP onto chitosan. X-ray diffraction (XRD) showed a decrease in the degree of crystallinity for laccase/HP treated chitosan compared to pure chitosan. The grafted-HP content in laccase/HP-treated chitosan first increased and then declined with increase of the initial HP/chitosan ratio. A heterogeneous surface with spherical particles on the laccase/HP treated chitosan was observed by environmental scanning electron microscopy (ESEM) and scanning probe microscopy (SPM). The laccase/HP treatment of chitosan improved the thermal stability of copolymer. More significantly, the HP functionalized chitosan showed greatly improved ABTS + and DPPH radicals scavenging capacity, compared with pure chitosan. The hydrophobicity property of the HP functionalized chitosan also significantly increased although its tensile strength decreased. Finally, this new type of composite with double functionalities (i.e., antioxidant and hydrophobic) could potentially be used as food packaging materials or coating agents.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Controlled release of hydrogen from composite nanoparticles
Multi-functional materials for use in reversible, high-capacity hydrogen separation and/or storage are described. Also described are systems incorporating the materials. The multi-functional materials combine a hydrogen-absorbing material with a high-efficiency and a non-contact energy-absorbing material in a composite nanoparticle. The non-contact energy-absorbing material include magnetic and/or plasmonic materials. The magnetic or plasmonic materials of the composite nanoparticles can provide localized heating to promote release of hydrogen from the hydrogen storage component of the composite nanoparticles.
Murph, Simona H.↗
Effects of topography on tropical forest structure depend on climate context
Abstract Topography affects abiotic conditions which can influence the structure, function and dynamics of ecological communities. An increasing number of studies have demonstrated biological consequences of fine‐scale topographic heterogeneity but we have a limited understanding of how these effects depend on the climate context. We merged high‐resolution (1 m 2 ) data on topography and canopy height derived from airborne lidar with ground‐based data from 15 forest plots in Puerto Rico distributed along a precipitation gradient spanning c . 800–3,500 mm/year. Ground‐based data included species composition, estimated above‐ground biomass (AGB), and two key functional traits (wood density and leaf mass per area, LMA) that reflect resource‐use strategies and a trade‐off between hydraulic safety and hydraulic efficiency. We used hierarchical Bayesian models to evaluate how the interaction between topography × climate is related to metrics of forest structure (i.e. canopy height and AGB), as well as taxonomic and functional alpha‐ and beta‐diversity. Fine‐scale topography (characterized with the topographic wetness index, TWI) significantly affected forest structure and the strength (and in some cases direction) of these effects varied across the precipitation gradient. In all plots, canopy height increased with topographic wetness but the effect was much stronger in dry compared to wet forest plots. In dry forest plots, topographically wetter microsites also had higher levels of AGB but in wet forest plots, topographically drier microsites had higher AGB. Fine‐scale topography influenced functional composition but had only weak or non‐significant effects on taxonomic and functional alpha‐ and beta‐diversity. For instance, community‐weighted wood density followed a similar pattern to AGB across plots. We also found a marginally significant association between variation of wood density and topographic heterogeneity that depended on climate context. Synthesis . The effects of fine‐scale topographic heterogeneity on tropical forest structure and composition depend on the climate context. Our study demonstrates how a stronger integration of topographic heterogeneity across precipitation gradients could improve estimates of forest structure and biomass, and may provide insight to the ways that topography might mediate species responses to drought and climate change.
Muscarella, Robert↗
Linking Community‐Climate Disequilibrium to Ecosystem Function
Turnover in species composition often lags behind the pace of climate change, resulting in mismatches between climate and communities. However, the impact of these community‐climate disequilibria on ecosystem functions is rarely considered, and current methods for measuring disequilibria assume that species ranges were, until recently, in equilibrium with climate. Here, in this work, we develop a simple theoretical model to address both of these problems by linking community‐climate disequilibrium with ecosystem functioning. We show how disequilibrium can impair functioning in the near‐term even when climate change is expected to enhance functioning in the long‐term. Responses are most likely to change over time in communities where turnover is slow, the impact of disequilibrium counteracts the direct effects of climate on ecosystem function, and pre‐existing disequilibrium is large. These findings emphasise the importance of precise and unbiased estimates of community‐climate disequilibria for improving ecological forecasts. By fitting our model to time series of both climate and ecosystem function from a metacommunity simulation, we show the potential for community‐climate disequilibrium to be inferred without direct knowledge about species' distributions or climatic tolerances. We end by outlining a research agenda to apply dynamic disequilibrium concepts and test novel hypotheses across diverse ecosystems.
climate change↗
Electron beam-generated Ar/N{sub 2} plasmas: The effect of nitrogen addition on the brightest argon emission lines
The effect of nitrogen addition on the emission intensities of the brightest argon lines produced in a low pressure argon/nitrogen electron beam-generated plasmas is characterized using optical emission spectroscopy. In particular, a decrease in the intensities of the 811.5 nm and 763.5 nm lines is observed, while the intensity of the 750.4 nm line remains unchanged as nitrogen is added. To explain this phenomenon, a non-equilibrium collisional-radiative model is developed and used to compute the population of argon excited states and line intensities as a function of gas composition. The results show that the addition of nitrogen to argon modifies the electron energy distribution function, reduces the electron temperature, and depopulates Ar metastables in exchange reactions with electrons and N{sub 2} molecules, all of which lead to changes in argon excited states population and thus the emission originating from the Ar 4p levels.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Nanostructure-Driven Ion Transport in PCBM-Based Polymer Electrolytes
Nanostructure-Driven Ion Transport in PCBM-Based Polymer ElectrolytesChe-Nan Sun1, Thomas A. Zawodzinski1,2, Fei Ren3, Jong Kahk Keum1 and Jihua Chen1, (1)Oak Ridge National Laboratory, (2)The University of Tennessee, (3)Temple University Polyethylene oxide or PEO is an extensively-examined candidate for solid polymer electrolyte materials of lithium ion batteries, and its composite electrolytes has promising ion conductivities.[1-3] Oxide nanoparticles with sizes of 5-10 nm are often introduced into these polymer-based composite electrolytes in order to suppress their room-temperature crystallite formation.1-9 The size, geometry and surface functionality of the added particles were known to largely affect the structure and performance of the blended electrolytes.5,10 In this study, we examined a functionalized-fullerene-based composite electrolytes, providing details in their self-assembled nanostructures, modulus, hardness, as well as temperature-dependent ion-conducting behaviors. To the best of our knowledge, no fullerene-based, lithium conducting, composite electrolyte has been reported previously. Herein we used a bench-mark fullerene derivative, phenyl-C61-butyric acid methyl ester (PCBM) as a model fullerene compound and performed impedance spectroscopy, equivalent circuit modeling, nanoscale elemental mapping (in transmission electron microscope), wide-angle X-ray diffraction, as well as nanoindentation to shed light on a 6-fold enhancement in low temperature (less than 50oC) ion conductivity of PEO - lithium bis(trifluoromethanesulfonyl) imide (LiTFSI)-PCBM electrolytes, along with the underlying changes in nanomorphology , mechanical properties, and crystal structures. Based on a previous density functional theory (DFT) calculation, 11 the interaction energies Ei among PEO polymers is estimated to be 2.58 kcal mol-1 per monomer, the Ei between PCBM and PEO is 3.50 kcal mol-1 per monomer (PCBM is taken as 1 repeat unit), and the Ei among PCBMs themselves is 6.01 kcal mol-1 per monomer. This explains that at very low PCBM weight percentage, without sufficient PCBM-PCBM contacts, it is more energetically favorable for fullerenes to disperse into PEO matrix. However, with higher PCBM concentration, the fullerenes will efficiently pack with each other into domains with gradually increased dimensions. Quantification of PCBM domains is performed by line scan analysis of energy filtered TEM (EFTEM) images. Upon the addition of PCBM, the average domain sizes gradually increase from 3.4±1 nm ( 0% PCBM), to 4.6±1 nm (10% PCBM) and 4.9±2 nm (20% PCBM), and finally to 7.5±5 nm (40% PCBM ). (A precise determination of PCBM domain dimension is not possible when the domain size is less than 3 nm, due to the lack of EFTEM contrast in these samples). We attribute the observed ion conductivity improvement to those nanomorphological variation in PCBM-PEO-LiTFSi systems.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Climate warming causes photobiont degradation and carbon starvation in a boreal climate sentinel lichen
The long-term potential for acclimation by lichens to changing climates is poorly known, despite their prominent roles in forested ecosystems. Although often considered “extremophiles,” lichens may not readily acclimate to novel climates well beyond historical norms. In a previous study, Evernia mesomorpha transplants in a whole-ecosystem climate change experiment showed drastic mass loss after 1 yr of warming and drying; however, the causes of this mass loss were not addressed. We examined the causes of this warming-induced mass loss by measuring physiological, functional, and reproductive attributes of lichen transplants. Severe loss of mass and physiological function occurred above +2°C of experimental warming. Loss of algal symbionts (“bleaching”) and turnover in algal community compositions increased with temperature and were the clearest impacts of experimental warming. Enhanced CO 2 had no significant physiological or symbiont composition effects. The functional loss of algal photobionts led to significant loss of mass and specific thallus mass (STM), which in turn reduced water-holding capacity (WHC). Although algal genotypes remained detectable in thalli exposed to higher stress, within-thallus photobiont communities shifted in composition toward greater diversity. The strong negative impacts of warming and/or lower humidity on Evernia mesomorpha were driven by a loss of photobiont activity. Analogous to the effects of climate change on corals, the balance of symbiont carbon metabolism in lichens is central to their resilience to changing conditions.
54 ENVIRONMENTAL SCIENCES↗
Elucidating nano and meso-structures of lignin carbon composites: A comprehensive study of feedstock and temperature dependence
Abstract not provided
García-Negrón, Valerie↗
Rapid Solidification of Sn-Cu-Al Alloys for High-Reliability, Lead-Free Solder: Part I. Microstructural Characterization of Rapidly Solidified Solders
Particles of Cu x Al y in Sn-Cu-Al solders have previously been shown to nucleate the Cu 6 Sn 5 phase during solidification. In this study, the number and size of Cu 6 Sn 5 nucleation sites were controlled through the particle size refinement of Cu x Al y via rapid solidification processing and controlled cooling in a differential scanning calorimeter. Cooling rates spanning eight orders of magnitude were used to refine the average Cu x Al y and Cu 6 Sn 5 particle sizes down to submicron ranges. The average particle sizes, particle size distributions, and morphologies in the microstructures were analyzed as a function of alloy composition and cooling rate. Deep etching of the samples revealed the three-dimensional microstructures and illuminated the epitaxial and morphological relationships between the Cu x Al y and Cu 6 Sn 5 phases. Transitions in the Cu 6 Sn 5 particle morphologies from faceted rods to nonfaceted, equiaxed particles were observed as a function of both cooling rate and composition. Initial solidification cooling rates within the range of 10 3 to 10 4 °C/s were found to be optimal for realizing particle size refinement and maintaining the Cu x Al y /Cu 6 Sn 5 nucleant relationship. In addition, little evidence of the formation or decomposition of the ternary-β phase in the solidified alloys was noted. As a result, solidification pathways omitting the formation of the ternary-β phase agreed well with observed room temperature microstructures.
36 MATERIALS SCIENCE↗
Segregation at the surfaces of CuxPd1-x alloys in the presence of adsorbed S
The influence of adsorbed S on surface segregation in Cu{sub x}Pd{sub 1 - x} alloys (S/Cu{sub x}Pd{sub 1 - x)} was characterized over a wide range of bulk alloy compositions (x = 0.05 to 0.95) using high-throughput Composition Spread Alloy Film (CSAF) sample libraries. Top-surface and near-surface compositions of the CSAFs were measured as functions of bulk Cu composition, x, and temperature using spatially resolved low energy ion scattering spectroscopy (LEISS) and X-ray photoemission spectroscopy (XPS). Preferential segregation of Cu to the top-surface of the S/Cu{sub x}Pd{sub 1 - x} CSAF was observed at all bulk compositions, x, but the extent of Cu segregation to the S/Cu{sub x}Pd{sub 1 - x} surface was lower than the Cu segregation to the surface of a clean Cu{sub x}Pd{sub 1 - x} CSAF, clear evidence of an S-induced “segregation reversal.” The Langmuir–McLean formulation of the Gibbs isotherm was used to estimate the enthalpy and entropy of Cu segregation to the top-surface, ΔH{sub seg}(x) and ΔS{sub seg}(x), at saturation sulfur coverages. While Cu segregation to the top-surface of the clean Cu{sub x}Pd{sub 1 - x} is exothermic (ΔH{sub seg} < 0) for all bulk Cu compositions, it is endothermic (ΔH{sub seg} > 0) for S/Cu{sub x}Pd{sub 1 - x}. Segregation to the S/Cu{sub x}Pd{sub 1 - x} surface is driven by entropy. Changes in segregation patterns that occur upon adsorption of S onto Cu{sub x}Pd{sub 1 - x} appear to be related to formation of energetically favored Pd{single bond}S bonds at the surface, which counterbalance the enthalpic driving forces for Cu segregation to the clean surface.
36 MATERIALS SCIENCE↗
Heuristic Computational Model for Predicting Lignin Solubility in Tailored Organic Solvents
Lignin is a random heteropolymer that has been extensively studied as a renewable source of aromatic precursors for high-value chemicals, biofuels, and bioplastics. A key challenge in lignin valorization is the structural and compositional heterogeneity of lignin feedstocks. Solvent-based approaches are commonly used to fractionate lignin to reduce this heterogeneity, but solvent selection can be challenging due to variability in lignin composition. In this work, we developed computational methods to predict good and poor organic solvents as a function of lignin composition. We analyzed 28 different linear pentamer structures, 18 from known libraries and 10 hypothetical polymers, and calculated their activity coefficients in 50 different organic solvents by using the conductor-like screening model for realistic solvents. We used these data to train a regression model that enabled the extensive investigation of the impact of solvent and monolignol compositions on predicted lignin solubility. The exhaustive exploration of solubility trends using model predictions revealed sets of solvents, identified using Kamlet–Taft parameters, that are predicted to promote lignin dissolution regardless of lignin composition. We further identified solvents expected to selectively isolate lignin fractions enriched in certain subunits. Furthermore, these results establish heuristic guidelines for solvent selection that can be used to tailor fractionation processes for lignin feedstocks of distinct composition or to design new processes that isolate fractions with higher proportions of selected subunits.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗