E. de Miguel

Surface tension of the most popular models of water by using the test-area simulation method

We consider the calculation of the surface tension from simulations of several models of water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new generation of TIP4P-like models including the TIP4P/Ew, TIP4P/Ice, and TIP4P/2005. We employ a thermodynamic route proposed by Gloor et al. [J. Chem. Phys. 123, 134703 (2005)] to determine the surface tension that involves the estimate of the change in free energy associated with a small change in the interfacial area at constant volume. The values of the surface tension computed from this test-area method are found to be fully consistent with those obtained from the standard mechanical route, which is based on the evaluation of the components of the pressure tensor. We find that most models do not reproduce quantitatively the experimental values of the surface tension of water. The best description of the surface tension is given by those models that provide a better description of the vapor-liquid coexistence curve. The values of the surface tension for the SPC/E and TIP4P/Ew models are found to be in reasonably good agreement with the experimental values. From the present investigation, we conclude that the TIP4P/2005 model is able to accurately describe the surface tension of water over the whole range of temperatures from the triple point to the critical temperature. We also conclude that the test area is an appropriate methodological choice for the calculation of the surface tension not only for simple fluids, but also for complex molecular polar fluids, as is the case of water.

The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim's thermodynamic perturbation theory

The global phase diagram (i.e., vapor–liquid and fluid–solid equilibrium) of two-center Lennard-Jones (2CLJ) model molecules of bond length L=σ has been determined by computer simulation. The vapor–liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. In the case of the solid phase, two close-packed solid structures are considered: In the first structure, the molecules are located in layers and all molecular axes point in the same direction; and in the second structure, the atoms form a close-packed arrangement but the molecular axes of the diatomic molecules have random orientations. It is shown that at the vapor–liquid–solid triple-point temperature, the orientationally disordered solid is the stable structure for the solid phase of this model. The vapor–liquid-disordered solid triple-point temperature of the 2CLJ model, with bond length L=σ, is located at T*=0.650(4). This is very close to the trip...

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: comparison with flexible models.

The global phase behavior (i.e., vapor-liquid and fluid-solid equilibria) of rigid linear Lennard-Jones (LJ) chain molecules is studied. The phase diagrams for three-center and five-center rigid model molecules are obtained by computer simulation. The segment-segment bond lengths are L = sigma, so that models of tangent monomers are considered in this study. The vapor-liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. The phase envelopes and critical conditions are compared with those of flexible LJ molecules of tangent segments. An increase in the critical temperature of linear rigid chains with respect to their flexible counterparts is observed. In the limit of infinitely long chains the critical temperature of linear rigid LJ chains of tangent segments seems to be higher than that of flexible LJ chains. The solid-fluid equilibrium is obtained by Gibbs-Duhem integration, and by performing NPT simulations at zero pressure. A stabilization of the solid phase, an increase in the triple-point temperature, and a widening of the transition region are observed for linear rigid chains when compared to flexible chains with the same number of segments. The triple-point temperature of linear rigid LJ chains increases dramatically with chain length. The results of this work suggest that the fluid-vapor transition could be metastable with respect to the fluid-solid transition for chains with more than six LJ monomer units.

Optical photometric and spectral study of the new FU Orionis object V2493 Cygni (HBC 722)

Aims. We present new results from optical photometric and spectroscopic observations of the eruptive pre-main sequence star V2493 Cyg (HBC 722). The object has continued to undergo significan t brightness variations over the past few months and is an ideal target for follow-up observations. Methods. We carried out CCD BVRI photometric observations in the field of V2493 Cyg (”Gulf of M exico”) from August 1994 to April 2012, i.e. at the pre-outburst states and during the ph ases of the outburst. We acquired high, medium, and low resolution spectroscopy of V2493 Cyg during the outburst. To study the pre-outburst variability of the target and construct its histori cal light curve, we searched for archival observations in photographic plate collections. Both CCD and photographic observations were analyzed using 15 comparison stars in the field of V2493 Cyg. Results. The pre-outburst photographic and CCD photometric observations of V2493 Cyg show low-amplitude light variations typical of T Tauri stars. The recent photometric data show a slow light decrease from October 2010 to June 2011 followed by an increase in brightness that continued until early 2012. The spectral observations of V2493 Cyg are typical of FU Orionis stars absorption spectra with strong P Cyg profiles of Hα and Na I D lines. On the basis of photometric monitoring performed over the past two years, the spectral properties at the maximal light, as well as the s hape of long-term light curves, we confirm that the observed o utburst of V2493 Cyg is of FU Orionis type.

Surface tension of the Widom-Rowlinson model

We consider the computation of the surface tension of the fluid-fluid interface for the Widom-Rowlinson [J. Chem. Phys. 52, 1670 (1970)] binary mixture from direct simulation of the inhomogeneous system. We make use of the standard mechanical route, in which the surface tension follows from the computation of the normal and tangential components of the pressure tensor of the system. In addition to the usual approach, which involves simulations of the inhomogeneous system in the canonical ensemble, we also consider the computation of the surface tension in an ensemble where the pressure perpendicular (normal) to the planar interface is kept fixed. Both approaches are seen to provide consistent values of the interfacial tension. The issue of the system-size dependence of the surface tension is addressed. In addition, simulations of the fluid-fluid coexistence properties of the mixture are performed in the semigrand canonical ensemble. Our results are compared with existing data of the Widom-Rowlinson mixture and are also examined in the light of the vapor-liquid equilibrium of the thermodynamically equivalent one-component penetrable sphere model.

Critical properties of molecular fluids from the virial series

We present results for the fourth virial coefficient of quadrupolar Lennard-Jones diatomics for several quadrupole moments and elongations. The coefficients are employed to predict the critical properties from two different truncated virial series. The first one employs the exact second and third virial coefficients, calculated in our previous work. The second includes also the exact fourth virial coefficient as obtained in this work. It is found that the first method yields already fairly good predictions. The second method significantly improves on the first one, however, yielding good results for both the critical temperature and pressure. Particularly, when compared with predictions from perturbation theories available in the literature, the virial series to fourth order compares favorably for the critical temperature. The results suggest that the failure of perturbation theories to predict the critical temperature and pressure is not only related to the neglect of density fluctuations, but also to poor prediction of the virial coefficients.

Total eclipse of the heart: the AM CVn Gaia14aae/ASSASN-14cn

We report the discovery and characterization of a deeply eclipsing AM CVn-system, Gaia14aae (=ASSASN-14cn). Gaia14aae was identified independently by the All-Sky Automated Survey for Supernovae (ASAS-SN; Shappee et al.) and by the Gaia Science Alerts project, during two separate outbursts. A third outburst is seen in archival Pan-STARRS-1 (PS1; Schlafly et al.; Tonry et al.; Magnier et al.) and ASAS-SN data. Spectroscopy reveals a hot, hydrogen-deficient spectrum with clear double-peaked emission lines, consistent with an accreting double-degenerate classification. We use follow-up photometry to constrain the orbital parameters of the system. We find an orbital period of 49.71 min, which places Gaia14aae at the long period extremum of the outbursting AM CVn period distribution. Gaia14aae is dominated by the light from its accreting white dwarf (WD). Assuming an orbital inclination of 90° for the binary system, the contact phases of the WD lead to lower limits of 0.78 and 0.015 M⊙ on the masses of the accretor and donor, respectively, and a lower limit on the mass ratio of 0.019. Gaia14aae is only the third eclipsing AM CVn star known, and the first in which the WD is totally eclipsed. Using a helium WD model, we estimate the accretors effective temperature to be 12u2009900 ± 200 K. The three outburst events occurred within four months of each other, while no other outburst activity is seen in the previous 8 yr of Catalina Real-time Transient Survey (CRTS; Drake et al.), Pan-STARRS-1 and ASAS-SN data. This suggests that these events might be rebrightenings of the first outburst rather than individual events.

The helium-rich cataclysmic variable SBSS 1108+574

We present time-resolved spectroscopy and photometry of the dwarf nova SBSS 1108+574, obtained during the 2012 outburst. Its quiescent spectrum is unusually rich in helium, showing broad, double-peaked emission lines from the accretion disc. We measure a line flux ratio He I 5875/Hα = 0.81 ± 0.04, a much higher ratio than typically observed in cataclysmic variable stars (CVs). The outburst spectrum shows hydrogen and helium in absorption, with weak emission of Hα and He I 6678, as well as strong He II emission. n nFrom our photometry, we find the superhump period to be 56.34 ± 0.18 min, in agreement with the previously published result. The spectroscopic period, derived from the radial velocities of the emission lines, is found to be 55.3 ± 0.8 min, consistent with a previously identified photometric orbital period, and significantly below the normal CV period minimum. This indicates that the donor in SBSS 1108+574 is highly evolved. The superhump excess derived from our photometry implies a mass ratio of q = 0.086 ± 0.014. Our spectroscopy reveals a grazing eclipse of the large outbursting disc. As the disc is significantly larger during outburst, it is unlikely that an eclipse will be detectable in quiescence. The relatively high accretion rate implied by the detection of outbursts, together with the large mass ratio, suggests that SBSS 1108+574 is still evolving towards its period minimum.

SDSS J162520.29+120308.7 – a new SU Ursae Majoris star in the period gap

We report results of an extensive world-wide observing campaign devoted to the recently discovered dwarf nova SDSS J162520.29+120308.7 (SDSS J1625). The data were obtained during the July 2010 eruption of the star and in August and September 2010 when the object was in quiescence. During the July 2010 superoutburst SDSS J1625 clearly displayed superhumps with a mean period of

IX Draconis – a curious ER UMa-type dwarf nova

P_{rm sh}=0.095942(17)