First-principles study of aqueous hydroxide solutions

Car-Parrinello molecular dynamics simulations have been carried out for aqueous NaOH and KOH solutions under ambient conditions over a wide range of concentrations. From these simulations, we have observed a continuous change of the water structure with added hydroxide, characterized by a significant shift of the second peak of the OO radial distribution functions to shorter distances. At the highest concentration investigated, the normal tetrahedral coordination of pure water is completely missing, a result that is consistent with a recent neutron diffraction experiment. The added hydroxide also gives rise to some unique spectroscopic features, including a "free" O-H stretch, a broadening of the normal water OH stretching band, and a large blue shift of both the librational band and the low-frequency translation. These results are in good agreement with the experimental data. Finally, it was demonstrated that the structural and dynamical behavior is inextricably linked to the formation of compact hydroxide-water complexes.     

Isolation of three new naturally occurring compounds from the culture of Micromonospora sp. P1068

Bioassay guided isolation of an antibacterial extract prepared from the fermentation broth of a Micromonospora sp. P1068 led to the isolation of eight compounds identified as (3R) 3,4',7-trihydroxy-isoflavanone (1), 3-hydroxydehydrodaidzein, daidzein (2), 3-methyl-1H-indole-2-carboxylic acid (3), 1H-indole-3-carboxaldehyde (4), 3-(p-hydroxyphenyl)-N-methylpropionamide, N-methylphloretamide (5), phenyl acetic acid (6), 2-hydroxy phenyl acetic acid (7) and 4-hydroxy-5-methoxy-benzoic acid (8). Compounds 1 and 5 were found to be novel chemical entities while 3 was isolated from a natural source for the first time. All compounds were evaluated for their antimicrobial activities against a panel of clinically significant microorganisms. Compound 4 was active against Staphylococcus aureus (MIC, 32 microg/ml), Enterococcus faecium (MIC, 32 microg/ml) and Escherichia coli (MIC, 64 microg/ml).     

ac-Driven double quantum dots as spin pumps and spin filters

We propose and analyze a new scheme of realizing both spin filtering and spin pumping by using ac-driven double quantum dots in the Coulomb blockade regime. By calculating the current through the system in the sequential tunneling regime, we demonstrate that the spin polarization of the current can be controlled by tuning the parameters (amplitude and frequency) of the ac field. We also discuss spin relaxation and decoherence effects in the pumped current.     

Magnetite, a model system for mixed-valence oxides, does not show charge ordering

We have investigated the charge ordering (CO) in magnetite below the Verwey transition. A new set of half-integer and mixed-integer superlattice reflections of the low-temperature phase have been studied by x-ray resonant scattering. None of these reflections show features characteristic of CO. We demonstrate the absence of CO along the c axis with the periodicity of either the cubic lattice q=(001) or the doubled cubic lattice q=(001/2). This result suggests that the Verwey transition is caused by strong electron-phonon interaction instead of an electronic ordering on the octahedral Fe atoms.     

Development of a laser photothermoacoustic frequency-swept system for subsurface imaging: theory and experiment

In conventional biomedical photoacoustic imaging systems, a pulsed laser is used to generate time-of-flight acoustic information of the subsurface features. This paper reports the theoretical and experimental development of a new frequency-domain (FD) photo-thermo-acoustic (PTA) principle featuring frequency sweep (chirp) and heterodyne modulation and lock-in detection of a continuous-wave laser source at 1064 nm wavelength. PTA imaging is a promising new technique which is being developed to detect tumor masses in turbid biological tissue. Owing to the linear relationship between the depth of acoustic signal generation and the delay time of signal arrival to the transducer, information specific to a particular depth can be associated with a particular frequency in the chirp signal. Scanning laser modulation with a linear frequency sweep method preserves the depth-to-delay time linearity and recovers FD-PTA signals from a range of depths. Preliminary results performed on rubber samples and solid tissue phantoms indicate that the FD-PTA technique has the potential to be a reliable tool for biomedical depth-profilometric imaging.     

A solid-phase approach towards the development of 3-aza-6,8-dioxabicyclo[3.2.1]octane scaffolds

The development of new strategies for solid-phase synthesis of 3-aza-6,8-dioxabicyclo[3.2.1]octane scaffolds, named BTKa, is described. The preparation was made possible by the combination of three components: amines, alpha-halo-acetophenones, and sugar or tartaric acid derivatives. By anchoring each of the three components it was possible to synthesize BTKa compounds either as amino alcohols or amido esters. The compatibility of the protocols with different classes of amines and substituted alpha-halo-acetophenones was demonstrated.     

Ugi four-component condensation with two cleavable components: the easiest synthesis of 2,N-diarylglycines

The Ugi four-component condensation between anilines, aromatic aldehydes, isocyanides, and α-oxoacids afforded the expected adducts which were cleaved in mild conditions to give 2,N-diarylglycines in high yields.     

Gas-chromatography–mass spectrometry analysis of dimethyl fumarate in consumer products

Two methods for the analysis of dimethyl fumarate (DMF) on silica gel, leather and other similar products are presented. The methods are based on solvent extraction or head space solid phase microextraction coupled with gas-chromatography–mass spectrometry. The methods are developed in order to satisfy the mandatory requirements of the European Community and with the aim to have easy and reliable methods to provide rapid responses.     

A Survey of Calculator Usage in High Schools

This survey investigated the current status of calculator use in classrooms and schools. The results indicated that the prevailing policy in the sample of high schools is to allow the use of calculators during classroom learning activities and tests. Scientific calculators are more frequently used than graphing calculators in algebra I and geometry; whereas, graphing calculators are more frequently used in algebra II and precalculus/trigonometry. At the time of this survey, school policies regarding the use of graphing calculators with symbolic algebra capabilities were still not determined.