Miracle-dz/UniFAR-FTUs huggingface dataset:
Synthesis and Characterization of Highly Stable Blue-Light-Emitting Hyperbranched Conjugated Polymers

Polyfluorene homopolymer (P1) and its carbazole derivatives (P2-P4) have been prepared with good yield by Suzuki coupling polymerization. P2 is an alternating copolymer based on fluorene and carbazole; P3 is a hyperbranched poly- mer with carbazole derivative as the core and polyfluorene as the long arms; P4 is a hyperbranched polymer with carbazole derivative as the core and the alternating flu- orene and carbazole as the long arms. These polymers show highly thermal stability, and their structures and physical properties are studied using gel permeation chro- matography, 1 H NMR, 13 C NMR, elemental analysis, Fourier transform infrared spectroscopy, thermogravimetry, UV-vis absorption, photoluminescence, and cyclic voltammetry (CV). The influence of the incorporation of carbazole and the hyper- branched structures on the thermal, electrochemical, and electroluminescent proper- ties has been investigated. Both carbazole addition and the hyperbranched structure increase the thermal and photoluminescent stability. The CV shows an increase of the HOMO energy levels for the derivatives, compared with polyfluorene homopoly- mer (P1). The EL devices fabricated by these polymers exhibit pure blue-light-emit- ting with negligible low-energy emission bands, indicating that the hyperbranched structure has a strong effect on the PLED characteristics. The results imply that incorporating carbazole into polyfluorene to form a hyperbranched structure is an ef- ficient way to obtain highly stable blue-light-emitting conjugated polymers, and it is possible to adjust the property of light-emitting polymers by the amount of carbazole derivative incorporated into the polymers. V C 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 790-802, 2008
Thermodynamic properties of Aqueous Magnesium Chloride Solutions from 250 to 600 K and to 100 MPa

A new general model that describes the thermodynamic properties of MgCl2(aq) has been developed from a global fit to experimental results, including isopiestic molalities, vapor pressure measurements, freezing-point depressions, enthalpies of dilution, heat capacities, and densities, for this system. The model is based on a recent ion-interaction treatment with extended higher-order virial terms, and on experimental results from 240 to 627 K at pressures to 100 MPa and molalities to 25 mol⋅kg−1.
Can the center lane really have advantages for swimmers?

In swimming competitions, the center lane is considered to be the best lane. The main objective of this study is to discuss the validity of the assertion, “good swimmers should be placed in the center lanes because these lanes has advantage. ” This study extracts the (positive) lane bias in the center lanes from many records utilizing statistical hypothesis tests. The data is collected from nationwide competitions of Japan over 10 years. The data set contains more than 5900 swimmers and 56000 records. No significant evidence was obtained on the lane advantage of the center lanes.
Properties of indium tin oxide films prepared by the electron beam evaporation method in relation to characteristics of indium tin oxide/silicon oxide/silicon junction solar cells

Indium tin oxide (ITO)/silicon oxide/silicon (Si) junction solar cells were produced by depositing ITO on a thin silicon oxide‐covered single‐crystal Si substrate using the electron‐beam evaporation method. The current‐voltage (I‐V) characteristics strongly depended on the incident angle (θi) of the evaporated ITO vapor to the Si substrate during the ITO deposition, as well as the post‐deposition heating temperature (Th) and the kind of the ambient gases during post‐deposition heat treatment. The ITO films deposited at θi=0° and treated at Th=380 °C in air formed a high‐energy barrier with p‐Si, and formed ohmic contact with n‐Si. X‐ray diffraction analysis showed that the ITO films deposited at θi=0° contained metal indium. The amount of the metal indium decreased either by reducing the deposition rate of the ITO film or by raising the substrate temperature during the ITO deposition. The ITO films deposited at θi=45° and treated at Th=350∼450 °C in hydrogen, on the other hand, formed a high‐energy barrie.
Training-induced bioenergetic improvement in human skeletal muscle is associated with non-stoichiometric changes in the mitochondrial proteome without reorganization of respiratory chain content

Mitochondrial defects are implicated in multiple diseases and aging. Exercise training is an accessible and inexpensive therapeutic intervention improving mitochondrial bioenergetics and quality of life. By combining a multi-omics approach with biochemical and in silico normalization, we removed the bias arising from the training-induced increase in human skeletal muscle mitochondrial content to unearth an intricate and previously undemonstrated network of differentially prioritized mitochondrial adaptations. We show that changes in hundreds of transcripts, proteins, and lipids are not stoichiometrically linked to the increase in mitochondrial content. We demonstrate that enhancing electron flow to oxidative phosphorylation (OXPHOS) is more important to improve ATP generation than increasing the abundance of the OXPHOS machinery, and that training-induced supercomplex formation does not confer enhancements in mitochondrial bioenergetics. Our study provides a new analytical approach allowing unbiased and in-depth investigations of training-induced mitochondrial adaptations, challenging our current understanding and calling for careful reinterpretation of previous findings.
Characterisation of Fungal Degraded Birch Wood by FTIR and Py-GC

Summary Rot fungi Fomitopsis pinicola and Sterum hirsutum were employed in preparing decayed birch wood samples. The degree of decay was determined as weight loss. The samples were analysed by analytical pyrolysis (PY) and infrared spectroscopy (FTIR) and correlated to weight loss by means of multivariate calibration. The above techniques provided both quantitative assessments and qualitative interpretations. The PY technique can distinguish between the fungi at all degrees of decay while FTIR failed at low weight losses. This may be due to fungal biomass, the amount of which is difficult to determine in the decayed sample. Both analytical techniques can be calibrated to predict weight losses from 0 to 45%. Different fungal degradation patterns could also be identified, especially when pyrolysis was used. F. pinicola degraded lignin to a lesser extent at the same weight loss than did S. hirsutum. General degradation mechanisms could be confirmed for the fungi studied.
Holographic Composites with Gold Nanoparticles: Nanoparticles Promote Polymer Segregation

New nanocomposites containing functionalized acrylate monomers and Au nanoparticles (NPs, 1.5−3 nm core diameter, 1−2 wt %) have been developed for an all-optical fabrication of periodic bulk structures by holographic photopolymerization. The Au NPs were coated with ethyl 11-mercaptoundecanoate to ensure good solubility in low-polarity organic media. The materials with only 1.5 wt % Au NPs show unusually high amplitude of the refractive index modulation in the diffraction volume gratings (0.0073). Both volume and surface relief gratings are formed during the holographic exposure. The proposed mechanism of the refractive index contrast amplification (as compared to monomer mixture without NPs) includes interception of free radicals by Au nanoparticles. This slows down the free-radical photopolymerization, thus promoting the increase in lateral periodic redistribution of the components in the interference pattern. The redistribution of both NP and monomers provides high efficient grating formation with the .
Evaluation of the Minolta SPAD-502 chlorophyll meter for nitrogen management in corn

Abstract The field study investigated the relationship of Minolta SPAD 502 (SPAD) readings to applied nitrogen (N) fertilizer rate, corn (Zea mays L.) yield, and leaf N concentration. The experiment was conducted on a total of six sites in Illinois during 1991 and 1992. Ten different open pedigree corn hybrids were grown at a final population of 65,000 plants ha‐1. Nitrogen was applied at four rates(0, 90, 180, and 270 kgN ha‐1) as 28% liquid N solution. Significant main effects of environment (E), and hybrid (H), and E x H interaction were detected for all measured parameters. SPAD readings and leaf N concentration at all sampling times (V7, R1, and R4) as well as grain N concentration were affected by N fertilizer rate. Maximum mean grain yield and maximum grain N concentration were obtained at 110 and 195 kg N ha‐1, respectively. At all sampling times the correlation of SPAD readings to N fertilizer rate were low but significant (R=0.22 at V7 and R1, R=0.11 at R4). SPAD correlation to corresponding lea.
Synthesis of Novel Star Shaped Poly(ε‐caprolactone) Utilizing Fullerene as the Molecular Core

The synthesis of star shaped poly(e-caprolactone) (PCL) with a fullerene molecular core (s-PCLF) was successfully achieved by the ring-opening polymerization of e-caprolactone with fullerenol as the initiator. Through NMR and GPC analysis, the average number of arms of PCL on each fullerene core was estimated to be 2-3.
Comparative Study of the Folding Free Energy Landscape of a Three-Stranded β-Sheet Protein with Explicit and Implicit Solvent Models

We present a molecular dynamics (MD) simulation study of the folding thermodynamics for the three-stranded β-sheet protein Betanova. The protein was explicitly described by employing an all-atom model. The solvation was accounted for by two different solvent models: explicit TIP3P water and implicit Generalized Born (GB) with an exterior dielectric of 80. An umbrella sampling technique was utilized to probe thermodynamically relevant states at different stages of folding. The generated data were combined with the weighted histogram method to produce the two-dimensional folding free energy landscape. Sampling of conformational space was carried out in explicit solvent at 275 K and in implicit solvent at 275, 350, and 400 K. The folding free energy surface of Betanova at 275 K was found to be consistent with that in explicit solvent. In particular, the two models agree with regard to the location of the global minimum, the absence of a significant barrier for folding on the folding free energy surface, and.
Measurement of transfer constant for butyl acrylate free-radical polymerization

Arrhenius parameters for the transfer constant to monomer (CM) for the free-radical polymerization of butyl acrylate (BA) are determined by a combination of techniques. A seeded emulsion polymerization with conditions designed so that “zero−one” kinetics are obeyed, i.e., where entry of a radical into a particle causes instantaneous termination, such that transfer to monomer can be shown to be the dominant chain-stopping event. The seed comprised small polystyrene particles, which reduces the likelihood of chain transfer to polymer provided the polymer:monomer ratio is sufficiently low. Since the dominant chain-stopping events are then entry and transfer to monomer, CM can then be obtained from the number molecular weight distribution for different initiator concentrations and conversions and isolating the component due to transfer to monomer. The transfer constant so obtained, over the temperature range 50−72 °C, fits CM = (0.016 ± 0.003) exp(−(15.2 ± 0.6) kJ mol-1/RT).
Solid lipid nanoparticles self-assembled from electrosprayed polymer-based microparticles

A new strategy for manipulating molecular self-assembly to produce solid lipid nanoparticles (SLNs) in situ is reported. Microparticulate composites (consisting of the polymer PVP, naproxen and tristearin as a lipophilic carrier) were prepared using an elevated temperature electrospraying process. Tristearin/naproxen SLNs formed spontaneously when the composite microparticles were placed into water, as a result of the PVP polymer matrix dissolving. The self-assembled SLNs had average diameter of 376 ± 20 nm, a drug entrapment efficiency of 86.2% and provided sustained drug release over 24 h, with 87.6% of the total NAP freed into the dissolution medium in this time. These findings open a new route for developing novel biomaterials and nanoparticulate drug delivery systems, and for resolving problems associated with the formulation of poorly water-soluble drugs.
Assessing the toxic effects of dissolved copper on the Antarctic macroalga Desmarestia menziesii using chlorophyll fluorescence imaging in ecotoxicological tests

Chlorophyll fluorescence was used to measure changes in the maximum fluorescence yield ( ) and effective quantum yield (ΔF/ ) of Antarctic macroalgae in response to dissolved copper. Single-point measurements of ΔF/ of Desmarestia menziesii in concentration-response experiments were used to define the concentration where ΔF/ declined by 50% (EC50) after 6 h of exposure (3.9 mg L−1 ± 23% coefficient of variation (CV)). Fluorescence imaging experiments with the laminar algae Iridaea mawsonii and Himantothallus grandifolius neither showed any consistent pattern in spatial heterogeneity of fluorescence response, nor could EC50 values be obtained. However, imaging experiments on the terete D. menziesii resolved heterogeneity in fluorescence responses to dissolved copper with parameters declining more rapidly for thin thalli than thick thalli. While ΔF/ of thick thalli declined significantly after 7 days and provided an EC50 of 1.1 mg L−1 ± 29% CV, declining provide a lower and more precise nominal EC50 estimate after 7 days (0.061 mg L−1 ± 1% CV). These results demonstrate the importance of spatial heterogeneity in fluorescence of terete algae and suggest as a sensitive measure of toxic effects.
From Structure to Thermodynamics with Local Molecular Field Theory

Title of dissertation: FROM STRUCTURE TO THERMODYNAMICS WITH LOCAL MOLECULAR FIELD THEORY Richard Charles Remsing III, Doctor of Philosophy, 2013 Dissertation directed by: Professor John D. Weeks Department of Chemistry and Biochemistry Institute for Physical Science and Technology A fundamental goal of statistical mechanics is to connect a description of the intermolecular interactions and the accompanying microscopic structural details of a molecular system to its macroscopic thermodynamic properties. When the interactions between molecular components are treated with sufficient simplicity, as in an ideal gas or a hard sphere fluid for example, the link between structure and thermodynamics can be apparent. In contrast, when both local and non-local interactions are present in the system, competition between the various short and long ranged forces can lead to surprising thermodynamic behaviors as exemplified by the complexities of liquid water. Local molecular field (LMF) theory provides a physically motivated formalism for systematically decomposing the structure and thermodynamics of molecular systems into portions arising from local and non-local interactions. In this thesis, LMF theory is employed to examine the structure and thermodynamics of molecular systems, with a focus on aqueous solutions. LMF-motivated truncations of classical water models are first developed as analysis tools to explore the roles of the local hydrogen bond network, dispersion interactions, and long ranged multipolar interactions in the determination of several anomalous thermodynamic properties of bulk water. This type of analysis is then extended to the study the relative importance of hydrogen bonding and interfacial unbalancing potentials in hydrophobic effects. The underlying ideas of LMF theory are then utilized to study local and non-local interactions in ion solvation. Modifications to classical dielectric continuum theories are explored with a focus on determining the electrostatic potentials inside ionic cores. LMF ideas are then used to develop the concept of a Gaussian test charge. We then argue that this type of test charge is the appropriate generalization of a classical point test charge to probe the dielectric response of molecularly detailed systems and develop an accurate formalism for the description of the dielectric response to such probes. Finally, a LMF theoretic foundation for performing free energy calculations is developed and tested before concluding the thesis with a discussion of future work involving LMF theory. FROM STRUCTURE TO THERMODYNAMICS WITH LOCAL MOLECULAR FIELD THEORY
Thermodynamics of dehydration in analcime: Absorption calorimetry and equilibrium observations

Abstract Analcime forms in a wide range of geologic environments from alkaline lakes to primary igneous occurrences in Si-undersaturated lavas and pegmatites and is present in many radioactive waste repository settings. To evaluate its hydration state in these environments, calorimetric-hydration heat measurements, equilibrium observations, and thermodynamic modeling were performed. The enthalpy of hydration of analcime determined by isothermal adsorption calorimetry was found to be independent of degree of hydration and relatively insensitive to temperature. Equilibrium hydration states of analcime as a function of temperature and vapor pressure were assessed by isothermal thermogravimetry. In light of the lack of excess enthalpy of mixing in this solution, an ideal solution model was applied to the equilibrium observations along with previously determined heat capacities hydration to retrieve the standard Gibbs energy of hydration from water vapor (-47.29 ± 0.56 kJ/ mol H2O), standard enthalpy of hydration (-85.10 ± 1.03 kJ/mol H2O), and entropy of hydration (-126.81 ± 1.60 J/mol H2O⋅K) at 298.15 K, 1 bar. The standard enthalpy of hydration at 298.15 K, 1 bar regressed from the calorimetric data are consistent with these results (-86.4 ± 1.9 kJ/mol H2O). Calculations of the hydration state of analcime as a function of temperature and pressure indicate that analcime is essentially fully hydrated at temperature and pressure conditions attending its formation in geologic and experimental systems. Dehydration of analcime under water-undersaturated conditions (as during heating in a radioactive waste repository) may contribute significantly to thermal budgets in systems where this phase is important.
GM food and neophobia: connecting with the gatekeepers of consumer choice

Resistance to importation of genetically modified (GM) foods in rich countries has deterred governments in many food-exporting countries from approving the planting of GM food crops for fear of damaging export markets for conventional food. Apart from governments that have actively imposed barriers to entry, another level of resistance can arise from food distribution channel members deciding not to import foods which they believe consumers in their markets will not want. GM foods fall in this category in some markets, particularly in Europe. In China and India, the two most populous consumer markets, pragmatic considerations appear likely to overcome neophobia regarding this technology, provided that benefits are adequately communicated to consumers. Choice-modelling experiments show that the same may well be true in Europe. Copyright © 2008 Society of Chemical Industry
The kinetics of solubilisate exchange between water droplets of a water-in-oil microemulsion

Exchange rates of aqueous solubilisates between water droplets in a water-in-oil microemulsion stabilised by sodium bis(2-ethyl-hexyl) sulphosuccinate (AOT) have been measured as a function of droplet size, temperature and the chain length of the oil. The effects of additives (e.g. alcohols) on the exchange kinetics have also been investigated. Exchange rates were measured using very fast chemical reactions as indicators for exchange. Three types of reaction were investigated: proton transfer, metal–ligand complexation and electron transfer. Similar exchange rates were found for all three reactions. The indicator reactions involve the exchange of reactant ions of differing size and charge type; exchange rates were, however, independent of the ion transferred, but dependent on droplet size and temperature. For AOT as dispersant, exchange occurs with a second-order rate constant of 106–108 dm3 mol–1 s–1, two to four orders of magnitude slower than the droplet encounter rate as predicted from simple diffusion theory. The apparent activation enthalpy is high (and increases with droplet size) but is largely compensated by a positive activation entropy. Exchange, on balance, is a relatively facile process which typically takes place on a millisecond timescale (depending on the droplet concentration). The exchange mechanism involves transient water droplet coalescence and separation. This is the dynamic process whereby the equilibrium properties of the microemulsion, e.g. droplet size and polydispersity, are maintained. There is a correlation between the exchange rate constants and the stability of the single-phase microemulsion. This relationship between the kinetic and equilibrium properties is discussed in terms of the ‘natural curvature’ of the surfactant interface and inter-droplet interactions.
Synthesis and Crystal Structures of the Quaternary Zintl Phases RbNa8Ga3Pn6 (Pn = P, As) and Na10NbGaAs6

The new Zintl compounds RbNa8Ga3Pn6 (Pn = P, As) and Na10NbGaAs6 have been synthesized from the corresponding elements at high temperatures. RbNa8Ga3P6 and RbNa8Ga3As6 crystallize with a novel structure type that features trigonal planar [Ga3P6]9– and [Ga3As6]9– motifs, which are isosteric with the 1,3,5-trioxanetrione (a cyclic trimer of carbon dioxide). Na10NbGaAs6, an unforeseen side product of the same reactions boasts a structure, which is based on NbAs4 and GaAs4 tetrahedra, condensed by sharing common edges into [NbGaAs6]10– dimers. The bonding characteristics of both structures are discussed. All three compounds reported herein represent the first compounds found in the respective quaternary systems.
Parametrization of coarse grained force fields for dynamic property of ethylene glycol oligomers/water binary mixtures

To evaluate shear viscosity of ethylene glycol oligomers (EGO)/water binary mixture by means of coarse-grained molecular dynamics (CG-MD) simulations, we proposed the self-diffusion-coefficient-based parameterization of non-bonded interactions among CG particles. Our parameterization procedure consists of three steps: 1) determination of bonded potentials, 2) scaling for time and solvent diffusivity, and 3) optimization of Lennard-Jones parameters to reproduce experimental self-diffusion coefficient and density data. With the determined parameters and the scaling relations, we evaluated shear viscosities of aqueous solutions of EGOs with various molecular weights and concentrations. Our simulation result are in close agreement with the experimental data. The largest simulation in this article corresponds to a 1.2 microseconds atomistic simulation for 100,000 atoms. Our CG model with the parameterization scheme for CG particles may be useful to study the dynamic properties of a liquid which contains relatively low molecular weight polymers or oligomers.