Solvation in atomic liquids: connection between Gaussian field theory and density functional theory

For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we draw a connection between the Gaussian field theory derived by David Chandler [Phys. Rev. E, 1993, 48, 2898] and classical density functional theory. We show that Chandler's results concerning the solvation of a hard core of arbitrary shape can be recovered by either minimising a linearised HNC functional using an auxiliary Lagrange multiplier field to impose a vanishing density inside the core, or by minimising this functional directly outside the core --- indeed a simpler procedure. Those equivalent approaches are compared to two other variants of DFT, either in the HNC, or partially linearised HNC approximation, for the solvation of a Lennard-Jones solute of increasing size in a Lennard-Jones solvent. Compared to Monte-Carlo simulations, all those theories give acceptable results for the inhomogeneous solvent structure, but are completely out-of-range for the solvation free-energies. This can be fixed in DFT by adding a hard-sphere bridge correction to the HNC functional.Comment: 14 pages, 4 figure

Alien Registration- Levesque, Julienne B. (Auburn, Androscoggin County)

https://digitalmaine.com/alien_docs/31138/thumbnail.jp

Generalized Shapley Values by Simplicial Sampling

Characteristic function representation of n-person cooperative games precludes the modeling of structural properties of a game other than the relationship between coalition structure and the worth of a game. This means that the Shapley value, a measure of expected return to a player from playing the game, is restricted as a solution concept to only those games satisfying the condition that all coalitions of the same cardinality are equiprobable. By contrast, as we demonstrate below, Shapley's three axioms are satisfied for Shapley-like measures based on richer characterizations of a game. In particular, we extend the Shapley value to a class of abstract games for which the roles that players assume are determinants of the likelihood of particular coalitions and for which the original Shapley value can be found as a special case

Knowledge, action, and the frame problem

AbstractThis paper proposes a method for handling the frame problem for knowledge-producing actions. An example of a knowledge-producing action is a sensing operation performed by a robot to determine whether or not there is an object of a particular shape within its grasp. The work is an extension of Reiter's approach to the frame problem for ordinary actions and Moore's work on knowledge and action. The properties of our specification are that knowledge-producing actions do not affect fluents other than the knowledge fluent, and actions that are not knowledge-producing only affect the knowledge fluent as appropriate. In addition, memory emerges as a side-effect: if something is known in a certain situation, it remains known at successor situations, unless something relevant has changed. Also, it will be shown that a form of regression examined by Reiter for reducing reasoning about future situations to reasoning about the initial situation now also applies to knowledge-producing actions

Effective interactions in the colloidal suspensions from HNC theory

The HNC Ornstein-Zernike integral equations are used to determine the properties of simple models of colloidal solutions where the colloids and ions are immersed in a solvent considered as a dielectric continuum and have a size ratio equal to 80 and a charge ratio varying between 1 and 4000. At an infinite dilution of colloids, the effective interactions between colloids and ions are determined for ionic concentrations ranging from 0.001 to 0.1 mol/l and compared to those derived from the Poisson-Boltzmann theory. At finite concentrations, we discuss on the basis of the HNC results the possibility of an unambiguous definition of the effective interactions between the colloidal molecules.Comment: 26 pages, 15 figure

The Period-Luminosity Relation of Red Supergiant Stars in the Small Magellanic Cloud

The characteristics of light variation of RSGs in SMC are analyzed based on the nearly 8-10 year long data collected by the ASAS and MACHO projects. The identified 126 RSGs are classified into five categories accordingly: 20 with poor photometry, 55 with no reliable period, 6 with semi-regular variation, 15 with Long Secondary Period (LSP) and distinguishable short period and 30 with only LSP. For the semi-regular variables and the LSP variables with distinguishable short period, the Ks band period-luminosity (P-L) relation is analyzed and compared with that of the Galaxy, LMC and M33. It is found that the RSGs in these galaxies obey similar P-L relation except the Galaxy. In addition, the P-L relations in the infrared bands, namely the 2MASS JHKs, Spitzer/IRAC and Spitzer/MIPS 24 {\mu}m bands, are derived with high reliability. The best P-L relation occurs in the Spitzer/IRAC [3.6] and [4.5] bands. Based on the comparison with the theoretical calculation of the P-L relation, the mode of pulsation of RSGs in SMC is suggested to be the first overtone radial mode.Comment: 82 pages, 31 figures, 6 tables, accepted for publication in Ap

Radiative hydrodynamics simulations of red supergiant stars: II. simulations of convection on Betelgeuse match interferometric observations

Context. The red supergiant (RSG) Betelgeuse is an irregular variable star. Convection may play an important role in understanding this variability. Interferometric observations can be interpreted using sophisticated simulations of stellar convection. Aims. We compare the visibility curves and closure phases obtained from our 3D simulation of RSG convection with CO5BOLD to various interferometric observations of Betelgeuse from the optical to the H band in order to characterize and measure the convection pattern on this star. Methods. We use 3D radiative-hydrodynamics (RHD) simulation to compute intensity maps in different filters and we thus derive interferometric observables using the post-processing radiative transfer code OPTIM3D. The synthetic visibility curves and closure phases are compared to observations. Results. We provide a robust detection of the granulation pattern on the surface of Betelgeuse in the optical and in the H band based on excellent fits to the observed visibility points and closure phases. Moreover, we determine that the Betelgeuse surface in the H band is covered by small to medium scale (5-15 mas) convection-related surface structures and a large (30 mas) convective cell. In this spectral region, H2O molecules are the main absorbers and contribute to the small structures and to the position of the first null of the visibility curve (i.e. the apparent stellar radius).Comment: 11 pages, Accepted for publication on A&

POLLUX : a database of synthetic stellar spectra

Synthetic spectra are needed to determine fundamental stellar and wind parameters of all types of stars. They are also used for the construction of theoretical spectral libraries helpful for stellar population synthesis. Therefore, a database of theoretical spectra is required to allow rapid and quantitative comparisons to spectroscopic data. We provide such a database offering an unprecedented coverage of the entire Hertzsprung-Russell diagram. We present the POLLUX database of synthetic stellar spectra. For objects with Teff < 6 000 K, MARCS atmosphere models are computed and the program TURBOSPECTRUM provides the synthetic spectra. ATLAS12 models are computed for stars with 7 000 K <Teff <15 000 K. SYNSPEC gives the corresponding spectra. Finally, the code CMFGEN provides atmosphere models for the hottest stars (Teff > 25 000 K). Their spectra are computed with CMF_FLUX. Both high resolution (R>150 000) optical spectra in the range 3 000 to 12 000 A and spectral energy distributions extending from the UV to near--IR ranges are presented. These spectra cover the HR diagram at solar metallicity. We propose a wide variety of synthetic spectra for various types of stars in a format that is compliant with the Virtual Observatory standards. A user--friendly web interface allows an easy selection of spectra and data retrieval. Upcoming developments will include an extension to a large range of metallicities and to the near--IR high resolution spectra, as well as a better coverage of the HR diagram, with the inclusion of models for Wolf-Rayet stars and large datasets for cool stars. The POLLUX database is accessible at http://pollux.graal.univ-montp2.fr/ and through the Virtual Observatory.Comment: 9 pages, 5 figures, accepted for publication in Astronomy ans Astrophysic

Late-Type Red Supergiants: Too Cool for the Magellanic Clouds?

We have identified seven red supergiants (RSGs) in the Large Magellanic Cloud (LMC) and four RSGs in the Small Magellanic Cloud (SMC), all of which have spectral types that are considerably later than the average type observed in their parent galaxy. Using moderate-resolution optical spectrophotometry and the MARCS stellar atmosphere models, we determine their physical properties and place them on the H-R diagram for comparison with the predictions of current stellar evolutionary tracks. The radial velocities of these stars suggest that they are likely all members of the Clouds rather than foreground dwarfs or halo giants. Their locations in the H-R diagram also show us that those stars are cooler than the current evolutionary tracks allow, appearing to the right of the Hayashi limit, a region in which stars are no longer in hydrodynamic equilibrium. These stars exhibit considerable variability in their V magnitudes, and three of these stars also show changes in their effective temperatures (and spectral types) on the time-scales of months. One of these stars, [M2002] SMC 055188, was caught in an M4.5 I state, as late as that seen in HV 11423 at its recent extreme: considerable later, and cooler, than any other supergiant in the SMC. In addition, we find evidence of variable extinction due to circumstellar dust and changes in the stars' luminosities, also consistent with our recent findings for HV 11423 - when these stars are hotter they are also dustier and more luminous. We suggest that these stars have unusual properties because they are in an unstable (and short-lived) evolutionary phase.Comment: 26 pages, 6 figures; submitted to the Astrophysical Journa