Sulfur adsorption on Fe(1 1 0): a DFT study

The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers.     

Timetabling County Cricket Fixtures Using a Form of Tabu Search

This paper concerns a computer system which has been devised to timetable the county cricket matches in England. The context of the work is discussed and the many constraints and objectives described. Details of the solution method are given; it involves tabu search with a form of diversification dependent on the solution subcosts as well as the overall cost. Experiments are described which suggest that this type of diversification may have wide applicability to large, complex, multi-objective combinatorial problems.     

Accreting neutron stars as probes of dense matter physics

There are over 100 accreting neutron stars in our galaxy, in which matter (typically H/He) is tidally transferred from a secondary companion to the neutron star. Accretion of this matter perturbs the thermal structure of the interior away from that of an isolated cooling neutron star. In this paper. we review how this accretion induces reactions in the crust of the neutron star that keep the interior hot. If the accretion is intermittent, then the heated surface layers are directly observable when accretion stops. This heating also affects the unstable ignition of light elements in the neutron star envelope. Observations of the neutron star cooling following an accretion outburst can in principle constrain the thermal properties of the crust and core.     

Uncertainty about the correlation among temporal envelopes in two comodulation tasks

The threshold of a 1250-Hz tonal signal was measured in the presence of five noise bands (each 50 Hz wide, centered at 850, 1050, 1250, 1450, and 1650 Hz) under five conditions of uncertainty about the waveform type ("correlated" or "uncorrelated"), and/or the specific waveform sample to be presented. The waveform type was correlated when the temporal envelopes of all of the noise bands were the same, and was uncorrelated when the temporal envelope of the band centered on the signal differed from the common envelope of the other bands. At the low-uncertainty end of the continuum of conditions, the same waveform type was presented throughout an entire block of trials, and, in addition, the same waveform sample was presented on the two observation intervals of a single trial (but changed across trials). At the high-uncertainty end of the continuum, both the waveform type and the waveform sample were chosen at random for every observation interval. Threshold estimates obtained from trials in which both observation intervals contained the same waveform type were not affected by uncertainty about the waveform sample within a trial, nor by uncertainty about the waveform type introduced across trials. Thus the comodulation masking release, or CMR (the difference in the thresholds obtained with the uncorrelated and correlated waveforms), calculated from these types of trials was robust across all of the uncertainty conditions. However, on those trials in which one correlated interval and one uncorrelated interval were paired, threshold estimates were influenced by a bias for listeners to choose the uncorrelated interval as the signal interval, whether or not it actually contained the signal. This bias reveals the importance of recognizing the contribution of the nonsignal interval in experiments involving masker uncertainty. Parallel results were obtained using the comodulation detection difference (CDD) task. In some conditions, marked individual differences were observed.     

Deuterium exchange of 4-pyrimidones and 4-pyrimidthiones

The hydrogen-deuterium exchange of H-2 in 4-pyrimidone, a number of 1- and 3-alkyl-4-pyrimidones and several of their thione analogs in deuterium oxide at moderate temperatures is reported. This reaction is apparently not susceptible to acid or base catalysis. Cations of the 4-pyrimidones were found not to exchange H-2 at all in acid media. Catalytic amounts of bases do not alter the exchange rates whereas more concentrated alkali decompose the pyrimidone. However, 1,4(3,4)-dihydro-1,3-dimethyl-4-oxopyrimidinium iodide (and its 6-methyl analog) exchange H-2 quite rapidly in neutral deuterium oxide, almost instantly when triethylamine is added as a catalyst, and very slowly in dilute solutions of deuterium chloride in deuterium oxide. Mechanisms are proposed to account for these phenomena.     

3-(Triethoxysilyl)propionitrile sol-gel coating

3-(Triethoxysilyl)propionitrile (TESPN) sol-gel has been prepared under different conditions. It was employed for coating the surfaces of quartz and aluminum. Infrared (IR) and Raman spectra of TESPN and TESPN sol-gels have been recorded in the study of the sol-gel process. Transmission and reflection absorption IR (RAIR) spectra of TESPN sol-gel coated quartz and aluminum have also been collected for better understanding the film formation on the substrate surfaces. Spectra collected at different temperatures indicated that the silane film on quartz decomposes at 700 degrees C. Results from thermal gravimetric analysis (TGA) supported this result. Based on the group frequencies and the spectral behavior in different states, some vibrational modes were assigned to the observed bands. The anticorrosion behavior of the sol-gel coated aluminum in comparison with the uncoated metal was evaluated by measuring the potentiodynamic polarization and electrochemical impedance spectra (EIS).