Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study

Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which has been studied during the last years for its efficient photo-luminescence. In contrast, the molecular geometry, providing the basis for the electronic and optical properties, has been hardly investigated. In this paper, we apply a density-functional-theory based molecular-dynamics approach to reveal the molecular structure of PDPA in detail. We find that oligomers of this material are limited in length, being stable only up to eight repeat units, while the polymer is energetically unfavorable. These facts, which are in excellent agreement with experimental findings, are explained through a detailed analysis of the bond lengths. A consequence of the latter is the appearance of pronounced torsion angles of the phenyl rings with respect to the plane of the polyene backbone, ranging from $55^{\circ}$ up to $95^{\circ}$. We point out that such large torsion angles do not destroy the conjugation of the $\pi$ electrons from the backbone to the side phenyl rings, as is evident from the electronic charge density.Comment: 9 pages, 7 figures, accepted for publication in Phys. Rev.

Accretion disc dynamics in extreme mass ratio compact binaries

An analysis is presented of a numerical investigation of the dynamics and geometry of accretion discs in binary systems with mass ratios q < 0.1, applicable to ultra-compact X-ray binaries, AM CVn stars and very short period cataclysmic variables. The steady-state geometry of the disc in the binary reference frame is found to be quite different from that expected at higher mass ratios. For q ~ 0.1, the disc takes on the usual elliptical shape, with the major axis aligned perpendicular to the line of centres of the two stars. However, at smaller mass ratios the elliptical gaseous orbits in the outer regions of the disc are rotated in the binary plane. The angle of rotation increases with gas temperature, but is found to vary inversely with q. At q = 0.01, the major axis of these orbits is aligned almost parallel to the line of centres of the two stars. These effects may be responsible for the similar disc structure inferred from Doppler tomography of the AM CVn star GP Com (Morales-Rueda et al. 2003), which has q = 0.02. The steady-state geometry at low mass ratios is not predicted by an inviscid, restricted three-body model of gaseous orbits; it is related to the effects of tidal-viscous truncation of the disc near the Roche lobe boundary. Since the disc geometry can be inferred observationally for some systems, it is proposed that this may offer a useful diagnostic for the determination of mass ratios in ultra-compact binaries.Comment: 17 pages, 9 figures, 7 in colour. Accepted for publication in MNRAS. Plain article formatting to get round arXiv problems with mn2e.st

Interplay between Physics and Geometry in Balmer filaments: the Case of SN 1006

The analysis of Balmer-dominated emission in supernova remnants is potentially a very powerful way to derive information on the shock structure, on the physical conditions of the ambient medium and on the cosmic-ray acceleration efficiency. However, the outcome of models developed in plane-parallel geometry is usually not easily comparable with the data, since they often come from regions with rather a complex geometry. We present here a general scheme to disentangle physical and geometrical effects in the data interpretation, which is especially powerful when the transition zone of the shock is spatially resolved and the spectral resolution is high enough to allow a detailed investigation of spatial changes of the line profile. We then apply this technique to re-analyze very high quality data of a region along the northwestern limb of the remnant of SN~1006. We show how some observed features, previously interpreted only in terms of spatial variations of physical quantities, naturally arise from geometrical effects. With these effects under control, we derive new constraints on physical quantities in the analyzed region, like the ambient density (in the range 0.03-$0.1{\,\rm cm^{-3}}$), the upstream neutral fraction (more likely in the range 0.01-0.1), the level of face-on surface brightness variations (with factors up to $\sim 3$) and the typical scale lengths related to such variations ($\ge 0.1{\,\rm pc}$, corresponding to angular scales $\ge 10{\,\rm arcsec}$).Comment: 22 pages, 24 figures, 3 tables, accepted on 2018 November 21 for publication on MNRA