The X-Ray Crystal Analyses of Some Organic and Charge-Transfer Compounds, and the Development of Related Computer Programs

The thesis is divided into three main parts; the first is devoted to a brief review of the theory and methods of X-ray Crystallography, the second describes a number of computer programs devised wholly or in part by the author, and the third presents four structural analyses. The computer programs found in Part II are written in KDF 9 - ALGOL, a subset of ALGOL 60. The ASS system of crystallographic computer programs is described and two programs from its structure solution aspect are reported. These are a Fourier-coefficient weighting program which weights a structure factor, for use in a Fourier summation, depending on the probability that its phase is correct, and a program which will provide a complete analysis of structure-factor data. Two other programs, more connected with structure refinement, are then discussed, an isotropic structure-factor least-squares program and a general anisotropic structure-factor program. Part III consists of the application of the X-ray method to organic structural problems. The crystal-structure analyses of the molecular complexes of anthracene and 1,12-dimethylbenzophenanthrene with 4-bromo-2,5,7-trinitrofluorenone are described and an account of the charge-transfer bonding Involved In the compounds is given. Two further structural analyses, those of a derivative of a degradation product of a pigment obtained from the bacterium Pseudomonas lemmonieri, and of the derivative of a tertiary alcohol, obtained from a reaction designed to yield a doubly bridged tricyclic molecule, are then presented and the results discussed

Several types of types in programming languages

Types are an important part of any modern programming language, but we often forget that the concept of type we understand nowadays is not the same it was perceived in the sixties. Moreover, we conflate the concept of "type" in programming languages with the concept of the same name in mathematical logic, an identification that is only the result of the convergence of two different paths, which started apart with different aims. The paper will present several remarks (some historical, some of more conceptual character) on the subject, as a basis for a further investigation. The thesis we will argue is that there are three different characters at play in programming languages, all of them now called types: the technical concept used in language design to guide implementation; the general abstraction mechanism used as a modelling tool; the classifying tool inherited from mathematical logic. We will suggest three possible dates ad quem for their presence in the programming language literature, suggesting that the emergence of the concept of type in computer science is relatively independent from the logical tradition, until the Curry-Howard isomorphism will make an explicit bridge between them.Comment: History and Philosophy of Computing, HAPOC 2015. To appear in LNC

Non-conservative evolution in Algols: where is the matter?

There is gathering indirect evidence suggesting non-conservative evolutions in Algols. However, the systemic mass-loss rate is poorly constrained by observations and generally set as a free parameter in binary-star evolution simulations. Moreover, systemic mass loss may lead to observational signatures that are still to be found. We investigate the impact of the outflowing gas and the possible presence of dust grains on the spectral energy distribution (SED). We used the 1D plasma code Cloudy and compared the results with the 3D Monte-Carlo radiative transfer code Skirt for dusty simulations. The circumbinary mass-distribution and binary parameters are computed with state-of-the-art binary calculations done with the Binstar evolution code. The outflowing material reduces the continuum flux-level of the stellar SED in the optical and UV. Due to the time-dependence of this effect, it may help to distinguish between different ejection mechanisms. Dust, if present, leads to observable infrared excesses even with low dust-to-gas ratios and traces the cold material at large distances from the star. By searching for such dust emission in the WISE catalogue, we found a small number of Algols showing infrared excesses, among which the two rather surprising objects SX Aur and CZ Vel. We find that some binary B[e] stars show the same strong Balmer continuum as we predict with our models. However, direct evidence of systemic mass loss is probably not observable in genuine Algols, since these systems no longer eject mass through the hotspot mechanism. Furthermore, owing to its high velocity, the outflowing material dissipates in a few hundred years. If hot enough, the hotspot may produce highly ionised species such as SiIV and observable characteristics that are typical of W Ser systems.Comment: Accepted for piblications in A&A; 21 pages, 19 figure

Radio Astrometry Of The Triple Systems Algol And UX Arietis

We have used multi-epoch long-baseline radio interferometry to determine the proper motion and orbital elements of Algol and UX Arietis, two radio-bright, close binary stellar systems with distant tertiary components. For Algol, we refine the proper motion and outer orbit solutions, confirming the recent result of Zavala et al. (2010) that the inner orbit is retrograde. The radio centroid closely tracks the motion of the KIV secondary. In addition, the radio morphology varies from double-lobed at low flux level to crescent-shaped during active periods. These results are most easily interpreted as synchrotron emission from a large, co-rotating meridional loop centered on the K-star. If this is correct, it provides a radio-optical frame tie candidate with an uncertainty {\pm}0.5 mas. For UX Arietis, we find a outer orbit solution that accounts for previous VLBI observations of an acceleration term in the proper motion fit. The outer orbit solution is also consistent with previously published radial velocity curves and speckle observations of a third body. The derived tertiary mass, 0.75 solar masses, is consistent with the K1 main-sequence star detected spectroscopically. The inner orbit solution favors radio emission from the active K0IV primary only. The radio morphology, consisting of a single, partially resolved emission region, may be associated with the persistent polar spot observed using Doppler imaging

Automated Classification of Periodic Variable Stars detected by the Wide-field Infrared Survey Explorer

We describe a methodology to classify periodic variable stars identified using photometric time-series measurements constructed from the Wide-field Infrared Survey Explorer (WISE) full-mission single-exposure Source Databases. This will assist in the future construction of a WISE Variable Source Database that assigns variables to specific science classes as constrained by the WISE observing cadence with statistically meaningful classification probabilities. We have analyzed the WISE light curves of 8273 variable stars identified in previous optical variability surveys (MACHO, GCVS, and ASAS) and show that Fourier decomposition techniques can be extended into the mid-IR to assist with their classification. Combined with other periodic light-curve features, this sample is then used to train a machine-learned classifier based on the random forest (RF) method. Consistent with previous classification studies of variable stars in general, the RF machine-learned classifier is superior to other methods in terms of accuracy, robustness against outliers, and relative immunity to features that carry little or redundant class information. For the three most common classes identified by WISE: Algols, RR Lyrae, and W Ursae Majoris type variables, we obtain classification efficiencies of 80.7%, 82.7%, and 84.5% respectively using cross-validation analyses, with 95% confidence intervals of approximately +/-2%. These accuracies are achieved at purity (or reliability) levels of 88.5%, 96.2%, and 87.8% respectively, similar to that achieved in previous automated classification studies of periodic variable stars.Comment: 48 pages, 17 figures, 1 table, accepted by A

On the basis for ELF - An Extensible Language Facility

Computer language for data processing and information retrieva

Spin Angular Momentum Evolution of the Long Period Algols

We consider the spin angular momentum evolution of the accreting components of Algol-type binary stars. In wider Algols the accretion is through a disc so that the accreted material can transfer enough angular momentum to the gainer that material at its equator should be spinning at break-up. We demonstrate that even a small amount of mass transfer, much less than required to produce today's mass ratios, transfers enough angular momentum to spin the gainer up to this critical rotation velocity. However the accretors in these systems have spins typically between 10 and $40\,$per cent of the critical rate. So some mechanism for angular momentum loss from the gainers is required. We consider generation of magnetic fields in the radiative atmospheres in a differentially rotating star and the possibility of angular momentum loss driven by strong stellar winds in the intermediate mass stars, such as the primaries of the Algols. Differential rotation, induced by the accretion itself, may produce such winds which carry away enough angular momentum to reduce their rotational velocities to the today's observed values. We apply this model to two systems with initial periods of 5\,d, one with initial masses 5 and $3\,\rm{M}_{\odot}$ and the other with 3.2 and $2\,\rm{M}_{\odot}$. Our calculations show that, if the mass outflow rate in the stellar wind is about $10\,$per cent of the accretion rate and the dipole magnetic field is stronger than about $1\,$kG, the spin rate of the gainer is reduced to below break-up velocity even in the fast phase of mass transfer. Larger mass loss is needed for smaller magnetic fields. The slow rotation of the gainers in the classical Algol systems is explained by a balance between the spin-up by mass accretion and spin-down by a stellar wind linked to a magnetic field.Comment: 12 figures, 26 pages, accepted in MNRA

Mass and Angular Momentum Transfer in the Massive Algol Binary RY Persei

We present an investigation of H-alpha emission line variations observed in the massive Algol binary, RY Per. We give new radial velocity data for the secondary based upon our optical spectra and for the primary based upon high dispersion UV spectra. We present revised orbital elements and an estimate of the primary's projected rotational velocity (which indicates that the primary is rotating 7 times faster than synchronous). We use a Doppler tomography algorithm to reconstruct the individual primary and secondary spectra in the region of H-alpha, and we subtract the latter from each of our observations to obtain profiles of the primary and its disk alone. Our H-alpha observations of RY Per show that the mass gaining primary is surrounded by a persistent but time variable accretion disk. The profile that is observed outside-of-eclipse has weak, double-peaked emission flanking a deep central absorption, and we find that these properties can be reproduced by a disk model that includes the absorption of photospheric light by the band of the disk seen in projection against the face of the star. We developed a new method to reconstruct the disk surface density distribution from the ensemble of H-alpha profiles observed around the orbit, and this method accounts for the effects of disk occultation by the stellar components, the obscuration of the primary by the disk, and flux contributions from optically thick disk elements. The resulting surface density distribution is elongated along the axis joining the stars, in the same way as seen in hydrodynamical simulations of gas flows that strike the mass gainer near trailing edge of the star. This type of gas stream configuration is optimal for the transfer of angular momentum, and we show that rapid rotation is found in other Algols that have passed through a similar stage.Comment: 39 pages, 12 figures, ApJ in press, 2004 June 20 issu