Miracle-dz/UniFAR-FTUs huggingface dataset:
Ordered Peptide Assemblies at Interfaces

Molecular systems composed of peptides or proteins can be programmed to yield intriguing and potentially useful supra-molecular architectures. In the past decade peptide self-assemblies at interfaces have been the subject of various studies aiming at formation of molecular structures with predictable patterns and properties. Most of these systems utilized amphiphilic peptides, usually of a particular secondary structure, that self-assemble through non-covalent intermolecular interactions, into two-dimensional, organized supramolecular structures. The interest in design and preparation of self-assembled functional materials is driven by potential benefits to nanotechnology and nanobiotechnology. This review is restricted to amphiphilic peptide assemblies at interfaces studied by grazing incidence X-ray diffraction and atomic force microscopy, geared towards nanometer-scale structural characterizations.
Laser investigation of Na atoms deposited via inert spacer layers close to metal surfaces

Na atoms have been observed on top of inert spacer layer/metal substrates at room temperature in an ultrahigh‐vacuum environment via two‐photon laser‐induced fluorescence. As spacers, 1, 5, and 11 cadmium‐arachidate (LB) and single dodecanthiol (SAM) layers were used, thereby changing the distance between atom and metal between 26 and 290 A. A low sticking probability (≪10−6) was observed, resulting in a coverage of the spacer layers with less than 10−3 of a monolayer Na. This low coverage is due to the low binding energy of Na at the CH3 end groups of the spacers (millielectron volts). The Na intensity showed a biexponential decay as a function of time with a small time constant (40 s) due to direct evaporation of Na adsorbed on top of the layers and a large time constant (650 s) due to diffusion of the Na atoms through the fatty acid layers. The two‐photon detection scheme allowed a Doppler‐free (high‐resolution) measurement of line broadening and frequency shift of the spectral lines due to the presenc.
A rational design of phosphonium salt type ionic liquids for ionic liquid coated-lipase catalyzed reaction

A rational design of phosphonium ionic liquid for ionic liquid coated-lipase (IL1-PS)-catalyzed reaction has been investigated, and very rapid transesterification of secondary alcohols accomplished when IL1-PS was used as catalyst in 2-methoxyethoxymethyl(tri-n-butyl)phosphonium bis(trifluoromethanesulfonyl)amide ([P444MEM][NTf2]) as solvent while perfect enantioselectivity was maintaining. Increased Kcat value was suggested to be the most important factor in IL1-PS working the best in [P444MEM][NTf2] solvent.
Investigation into the kinetics of selenium(VI) reduction using hydride generation atomic fluorescence detection

Utilizing the rapid response times that are possible with atomic fluorescence spectrometers, the activation energy for the reduction of selenium(VI) to selenium(IV) has been calculated and found to be 90.4 kJ mol–1 using 6 mol l–1 HCl. Results from the studies indicate that full reduction of selenium(VI) to selenium(IV) may be obtained in as short a time as 6 min at 70 °C.
Rapid determination of entropy for flexible molecules in condensed phase from the two-phase thermodynamic model

The conformation of a flexible molecule varies mainly via changes in the angle of dihedral torsions. Here we show that the entropy and free energy associated with such torsional rotations can be efficiently and accurately determined from separating the torsional density of states (DoS) into a solid-like (harmonic vibration) and a gas-like (free rotation) component, and applying suitable quantum statistics to the corresponding components of the DoS. We examined the calculation of internal rotation entropy of ethane and methanol molecules in liquid and vapor phases over a wide range of temperatures. Furthermore, the torsional entropy of larger, flexible molecules, such as butane and hexane, are studied at the standard condition. It is found that the proposed two-phase thermodynamic (2PT) model can provide converged internal rotation entropy from a short, about 20 ps, trajectory of molecular dynamic simulation. The 2PT determined entropy is found to fall between those based on the theoretical models by Pitzer and Gwinn and by Truhlar. Our results suggest that this method can be a powerful method for understanding thermodynamic driving forces for conformation changes of flexible molecular structures.
Mn and be codoped gaas for high hole concentration by low-temperature migration-enhanced epitaxy

We report the effect of codoping of Mn–Be and the modified doping on an increment of the total hole concentration. Both the Mn-doped and Be-doped samples exhibit hole concentrations higher than 1×1019 cm−3 at room temperature. In contrast, the Mn–Be codoped sample shows a remarkable decrease in its hole concentration and mobility. Therefore, the resistivity is increased by more than 102 times of the Be-doped sample. This dramatic deterioration is probably caused by the complex defects due to the codoping. We performed the spatially separated doping of Mn and Be in GaAs and found that the hole concentration increases and the mobility shows no decrease for this sample. It is expected that the complex defect concentration is decreased considerably.
Chlorinated Hydrocarbons in River Sediments of Mecklenburg‐West Pomerania – Patterns, Levels, and Regional Distribution

As a first contribution to the assessment of organic microcontaminants in rivers of Mecklenburg-West Pomerania, the patterns, levels, and regional distribution of chlorinated hydrocarbons (PCB, HCH, DDT, and HCB) in river sediments were investigated. The sediment sampling was carried out at selected stations in rivers of Mecklenburg-West Pomerania (Peene, Uecker, Randow, Zarow, Ziese, Warnow, Elde, and Elbe) in August/September 1996. The chlorinated hydrocarbons were determined by GC/ECD following ultrasonic extraction. Generally, the contents of chlorinated hydrocarbons in the river Warnow and rivers of West Pomerania were at a low level, up to 15 ng/g (given for TOC). In Elde sediments, three to ten times higher contents of CHC were found, due to a higher degree of industrialization in the catchment area. Much higher CHC contents up to a factor of 100 higher than in the river Warnow occurred in Elbe sediments between the towns Domitz and Boizenburg. A comparison of the CHC contents in river sediments of Mecklenburg-West Pomerania with those in Elbe sediments reflects the difference between rivers with a large and highly industrialized catchment area and much smaller rivers, only affected by agriculture and municipal sewages. The contribution from rivers of Mecklenburg-West Pomerania to the riverine input of organic microcontaminants into the innercoastal waters (boddens, haffs, and sounds) and the adjacent Baltic Sea seems to be low.
A new approach for rapid electrolyte wetting in tape cast electrodes for lithium-ion batteries

An innovative concept for significantly decreasing the time-span for the electrochemical formation step after lithium-ion cell assembly is presented. Laser structuring has been developed for the formation of capillary microstructures in tape cast electrodes resulting in a tremendous acceleration of electrolyte wetting in comparison to unstructured electrodes. Pouch cells with laser-structured electrodes show an increase in capacity retention and an enhancement in cell cycle life-time at high charging and discharging rates. We assume that laser structuring of tape cast electrodes could be a further step towards economic and zero failure production of high-power lithium-ion batteries.
Viscoelastic properties of woody hemp core

Abstract The aim of this study was to determine the effect of removing extractives from the woody core of hemp (chènevotte) on the chain mobility of hemicelluloses and lignins, which can react during technological transformation such as de-fibering and/or composite materials production. Extractives are molecules with low molecular weight, which are present in the cell wall matrix and can be readily removed by solvents. In the present paper, the nature and amounts of extractives, removed under different conditions and with solvents of different polarities, were determined. The mobility and structural relaxations of lignins and hemicelluloses were stu-died in situ by dynamic mechanical analysis and dielectric analysis under controlled moisture content. Extractions at low temperature led to rigidification of lignins and plasticizing of hemicelluloses, probably due to local changes by the selective removal of molecules interacting with the polymers. Probably, the accessibility of hemicelluloses to plasticizing water was increased at controlled humidity. In contrast, hot extractions including water induced rigidification of the hemi-celluloses and plasticizing of lignins. This could be related to a combination of molecule extractions and chemical modi-fications of both polymers. This interpretation is supported by the variation of activation energy for relaxation of hemi-celluloses. It can be concluded that each type of extraction has a clear specific effect on the relaxation properties of the amorphous cell wall polymers.
Distribution and fate of tributyltin in the United States marine environment

Tributyltin (TBT) has been measured in water in 12 of 15 harbors studied during US Navy baseline surveys. The highest concentrations of TBT (some exceeding laboratory toxicity limits) have been found in yacht harbors and near vessel repair facilities. Many sites (75%) in harbors and estuaries had no detectable (<5 ng dm−3) TBT. TBT monitoring studies with increased detection limits (<1 ng dm−3) have documented a high degree of TBT variability associated with tide, season and intermittent point source discharges. Although yacht harbors were shown to be the principal TBT source in most regions, dry-docks can be significant sources. Tributyltin degradation studies were conducted using unfiltered seawater from four geographic regions and incubated under natural conditions. Degradation half-lives were always in the range of 4–19 days, providing evidence that TBT is not highly persistent in the water column at environmental concentrations. Preliminary degradation experiments suggest that TBT has a longer residence time in sediment with a half-life of several months. Tributyltin is primarily in the dissolved form in unfiltered seawater, although the association with particulate fractions may increase in samples collected near yacht repair facilities, Partition coefficients for particulate TBT versus bulk water are frequently near 3000 and vary with the particulate concentration, salinity and presence of natural organics.
The Preparation and Characterization of a Novel Biodiesel Named Curcas Oil Diethylene Glycol Ether Ester

A novel biodiesel named curcas oil diethylene glycol ether esters (GDGEE) with higher oxygen content was prepared by refined curcas oil, methanol and ethylene glycol monomethyl ether as the reaction and KOH as catalyst. The optimum synthesis conditions was determine by orthogonal test, that molar ratio of methanol to oil was 6:1, catalyst amount was 1.2% of feed oil, reaction temperature was 65°C, reaction time was 30min. Both FT-IR and 1H-NMR were used to analysis and validate the molecular structure of GDGEE after preparation. The Physicochemical properties including oil-soluble, smoke point, kinematic viscosity, pour point, copper corrosion and closed cup flash point, were all tested by the national standard method for GDGEE and its blends with 0# diesel oil. The results confirm that GDGEE owns good physicochemical properties which can be used as diesel fuel additives or be used instead of diesel fuel alone, so a certain application value of it can easy be know accepted.
Odor and Aeration Efficiency Affected by Solids in Swine Manure During Post-Aeration Storage

An extensive laboratory study followed by a limited field-scale investigation was carried out in this project with the goal of determining the relationship between manure solids levels and aeration times and rates as well as their effect on the length of odor-free storage after the combined separation and aeration treatment. In the laboratory study, three levels of aeration were examined (35 mV in oxidation-reduction potential [ORP], 1 and 3 mg L-1 in dissolved oxygen [DO]) in conjunction with three continuous aeration lengths (5, 15, and 30 days). All tests were performed on manure with solids levels of 0.5%, 1%, 2%, and 4% stored in PVC columns. The results showed that continuous aeration for 5, 15, and 30 days at 35 mV ORP, 1 and 3 mg L-1 DO levels was sufficient to keep the treated liquid odor-free for a storage period of up to 180 days if the manure solids levels were below 0.79%, 0.87%, and 0.96%; 0.82%, 1.0%, and 1.23%; and 1.02%, 1.11%, 1.52%, respectively. It turns out that in order to reduce aeration time and rates, the manure total solids content should not exceed 1%. The field experiment was conducted on a finishing farm located in Jackson County, Minnesota, where both solids-liquid separation and aeration were used by the producer in manure treatment. The site was composed of eight 600-head growing-finishing buildings equipped with shallow pits and a timer-controlled flushing system. With a 10 hp surface aerator, it would take about 83 and 74 days to reduce VFA and BOD to the respective levels, i.e., 230 and 171 mg L-1, under which offensive odors are not supposed to be produced.
Metais pesados, densidade e atividade microbiana em solo contaminado por rejeitos de indústria de zinco

As atividades relacionadas com mineracao e industria metalurgica sao responsaveis pela poluicao de extensas areas de solo em todo o mundo, sendo seus efeitos ainda pouco conhecidos nas condicoes brasileiras. No presente trabalho, os teores totais e soluveis em agua de metais pesados, a densidade e a atividade microbiana foram avaliados em 1996, em sete locais de uma area de deposicao de rejeitos da industrializacao de zinco, em elevado estadio de degradacao, e num local fora da area contaminada, considerado como referencia, no estado de Minas Gerais. Todos os locais contaminados apresentaram elevados teores de metais pesados totais e soluveis em agua, atingindo, respectivamente, os seguintes valores maximos, em mg kg-1: 11.969 e 726 de Zn; 109 e 18 de Cd; 1.016 e 0 de Pb e 887 e 8 de Cu. Todas as caracteristicas biologicas avaliadas foram afetadas pelos elevados teores de metais com excecao do numero de amonificadores. O C-biomassa apresentou reducao acima de 80% em quatro locais contaminados em relacao ao local fora da area contaminada. A respiracao basal do solo foi maior no local contaminado coberto com Andropogon sp. e menor nos sitios sem vegetacao. O numero de actinomicetos e de fungos cultivaveis foi menos afetado pela contaminacao que o numero total de bacterias. Azospirillum spp. foram detectados apenas no local de referencia. Oxidantes de amonio foram verificados em somente dois locais que continham vegetacao, enquanto os oxidantes de nitrito foram detectados na maioria dos locais amostrados. Verificou-se a tendencia de maior densidade e atividade microbiana nos locais contaminados e com algum tipo de vegetacao. A concentracao total e soluvel de Zn, de Cd e de Cu correlacionou-se fracamente com as caracteristicas biologicas, exceto para o qCO2, o qual se mostrou promissor como indicador da contaminacao com esses metais. Os dados indicaram uma interacao quimico-biologica complexa em solos altamente contaminados por metais pesados.
Self-Presentation in Social Media: Review and Research Opportunities

This paper reviews existing research on self-presentation in social media in order to inform future research. Social media offer seemingly limitless opportunities for strategic self-presentation. Informed by existing self-presentation theories, a review of research on self-presentation in social media revealed three significant context and audience variables that were conceptualized in a model. First, three affordances of social media – anonymity, persistence, and visibility – were discussed, as research has revealed the moderating effects of these affordances between self-presentation goal and the self-presentational content shared in social media. For example, one might expect that social media users are more likely to present their actual selves under conditions of less anonymity, more persistence, and more visibility. On the other hand, the freedom associated with more anonymous, less persistent, and less visibility social media may lead to idealized self-presentation. The second finding revealed the impact of other-generated content in the form of likes, comments, tags, and shares on social media users’ self-presentation content, mediated by how they choose to manage such content.The third theme concerned the moderating effect of context collapse on the relationship between goals and self-presentation content. The composition of an impression manager’s audience from one platform to the next varies across social media platforms, impacting and often complicating the attainment of self-presentation goals in the midst of merging networks of people. Social media users have adopted varying ways to navigate the complexities of context collapse in their pursuit of self-presentation. Although we have learned much from this body of literature, a more comprehensive theory of self-presentation in the hypermedia age is needed to further advance this area of research.
Fate descriptors for engineered nanoparticles: the good, the bad, and the ugly

Developments in hazard identification of engineered nanoparticles (ENP) have not been met with proper fate descriptors to calculate travel distances and the bioavailable concentration of ENP. Three possible fate descriptors for ENP in soils are compared – batch partitioning coefficients (Kd values), batch retention coefficients (Kr values) and column attachment efficiency – in view of both technical and practical aspects of environmental risk assessments of ENP. Kd values are deemed not appropriate fate descriptors for ENP because the equilibrium assumption is not valid. The kinetic interpretation of batch studies offered by Kr values bears a link to relevant ENP processes in the environment, but interpretation may be confounded by the conditions of high shear during batch tests complicating direct use in transport or bioavailability calculations. Column experiments are, to some extent, also operationally defined and require a more experimentally dedicated approach that does not necessarily lead to a widely carrying physical parameter. Future efforts should therefore be investigated in development of tests that strike a better balance between operational simplicity and technical accuracy.
Synthesis and Hemocompatibilities of New Segmented Polyurethanes and Poly(urethane urea)s with Poly(butadiene) and Phosphatidylcholine Analogues in the Main Chains and Long-Chain Alkyl Groups in the Side Chains

Three new phospholipid diols, bis[2-(2-hydroxyethyldimethylammonio)ethyl]diethylene octadecylamine diphosphate (BDODP), bis[2-(2-hydroxyethyldimethylammonio)ethyl]diethylene hexadecylamine diphosphate (BDHDP), and bis[2-(2-hydroxyethyldimethylammonio)ethyl]diethylene dodecylamine diphosphate (BDDDP), together with 1,4-butanediol (BD) or ethylenediamine (ED) as chain extender were further incorporated into the prepolymer of poly(butadiene) glycol (PBD) and 4,4‘-methylenediphenyl diisocyanate (MDI). The bulk and surface characteristics of the resulting phospholipid segmented polyurethanes (SPUs) and segmented poly(urethane urea)s (SPUUs) were investigated by infrared (IR), gel permeation chromatography (GPC), attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), electron spectroscopy for chemical analysis (ESCA), and contact angle measurements. The mechanical properties were investigated by dynamic viscoelasticity. The hemocompatibilities of the new polymers were evaluated by plat.
Infrared Spectrum of the Matrix‐Isolated OH Radical

Infrared absorption in the region of 3450 cm−1 has been observed in water–rare‐gas matrices subjected to vacuum‐ultraviolet photolysis at 20.4° and 4.2°K. The splittings and isotope frequency ratios obtained from H216O–D216O, H216O–H218O, and D216O–D218O mixtures lead to the assignment of these spectra to trapped OH radicals. No evidence for rotational motion of OH is found in these experiments.
A COMPARATIVE STUDY OF IMPROVEMENT IN HAEMOGLOBIN % IN IRON DEFICIENCY ANAEMIA TREATED WITH IRON SUPPLEMENTS ALONE AND IRON WITH B12 SUPPLEMENTATION

Co-existence of vitamin B12 deficiencies along with iron has been observed among young females aged between 15 to 25 years . but limited evidence is available from india.so comparative study was done in young females with iron deficiency anaema in the improvement of haemoglobin % treated with iron supplementation alone and iron along with B12 supplementation in Kadapa, Andhra Pradesh. A total of 50 young females with moderate anaemia (Hb % in between 8-10gm %) were taken. They were divided into two groups . group-1 consists of 25 patients treated with oral iron, group -2 consists of 25 patients treated with oral iron and oral B12. Results-significantly found that Hb% improvement was more in females treated with iron and B 12 compared with group treated with iron alone. Conclusion: This study shows that in addition to iron supplementation B12 supplementation was beneficial in the improvement of Hb%.
Hydrogen intercalation: An approach to eliminate silicon dioxide substrate doping to graphene

We present an effective approach to eliminate SiO2 substrate doping to graphene by hydrogen intercalation during thermal annealing treatments. Owing to the high temperature applied, the conventional vacuum annealing process creates oxygen deficiency defects and dangling bonds in the substrate, which change the p-doped graphene to the heavily n-doped type. In contrast, an annealing process in hydrogen ambient leads to hydrogen intercalation at the graphene–SiO2 interface, which could effectively terminate the dangling bonds on the substrate formed during the high-temperature process. Hence, the supported graphene can stay “uncontaminated” by the substrate.
Characterization of Combustion Aerosol Produced by a Mini-CAST and Treated in a Catalytic Stripper

We characterized the properties of combustion aerosol produced at different operating conditions of a mini-CAST burner that was treated in a Catalytic Stripper (CS) operating at 300°C. The goal was to establish a methodology for the production of soot particles resembling those emitted from internal combustion engines. Thermo-optical analysis of samples collected on Quartz filters revealed that the particles contained semi-volatile material that survived the CS. The amount of semi-volatile species strongly depended on the operating conditions ranging from less than 10% to as high as 30% of the particle mass. The mini-CAST operating conditions were also found to have a strong effect on the effective particle density (ρe ). The ρe , for example, ranged from as low as 0.3 to 1.05 g/cm3 for mondisperse 80 nm particles, although the mass-mobility exponent remained relatively constant (2.1–2.25). These differences are indicative of differences in the primary particle diameter, which was estimated to range between 8.5 and 34 nm depending on the operating conditions. The different types of particles produced were also found to exhibit different affinities for butanol but also different light absorption per mass of elemental carbon which can, therefore, lead to inconsistencies in aerosol instrumentation calibrations (e.g., condensation and optical particle counters, photoacoustic sensors). The work highlights the importance of establishing a detailed and well-defined method in using the mini-CAST-CS approach for instrument calibration in ways mimicking various engine combustion sources. Copyright 2013 American Association for Aerosol Research