Solvent similarity index.

The Solvent Similarity Index (SSI) is a quantitative parameter we introduce for the comparison of the solvation properties of any solvent or solvent mixture. The Surface Site Interaction Model for Liquids at Equilibrium (SSIMPLE) was used to calculate the free energy of solvation of a single Surface Site Interaction Point (SSIP) on a solute. The SSIP representation of molecular surfaces was used to calculate the free energy of solvation for all possible solute polarities, generating a unique solvation profile for any solvent or solvent mixture. Quantitative comparison of the solvation profiles of two solvents was used as the basis for calculating the solvation similarity index. Values of SSI were calculated for all pairwise comparisons of 261 pure solvents at 298 K, and the results were used to classify solvents into groups according to their solvation properties. Applications to understanding the solvation properties of binary solvent mixtures and for identification of alternative solvents are illustrated.Engineering and Physical Sciences Research Council (EP/M506485/1

Can the Future Influence the Present?

One widely accepted model of classical electrodynamics assumes that a moving charged particle produces both retarded and advanced fields. This formulation first appeared at least 75 years ago. It was popularized in the 1940\u27s by work of Wheeler and Feynman. But the most fundamental question associated with the model has remained unanswered: When (if ever) does the two-body problem have a unique solution? The present paper gives an answer in one special case. Imagine two identical charged particles alone in the universe moving symmetrically along the x axis. One is at x(t) and the other is at −x(t). Their motion is then governed by a system of functional differential equations involving both retarded and advanced arguments. This system together with the Newtonian initial data x(0)=x0\u3e0 and x′(0)=0 has a unique solution for all time provided x0 is sufficiently large. Perhaps the existence and uniqueness proof given for this special case will pave the way for more general results on this curious two-body problem

Morphological Number Counts and Redshift Distributions to I = 25 from the Hubble Deep Fields: Constraints on Cosmological Models from Early Type Galaxies

We combine magnitude and photometric redshift data on galaxies in the Hubble Deep Fields with morphological classifications in order to separate out the distributions for early type galaxies. The updated morphological galaxy number counts down to I = 25 and the corresponding redshift distributions are used as joint constraints on cosmological models, in particular on the values of the density parameter Omega_{0} and normalised cosmological constant Lambda_{0}. We find that an Einstein - de Sitter universe with simple passive evolution gives an excellent fit to the counts and redshift data at all magnitudes. An open, low Omega_{0}, model with no net evolution (and conservation of the number of ellipticals), which fits the counts equally well, is somewhat less successful, predicting slightly lower mean redshifts and, more significantly, the lack of a high--z tail. A number conserving model with a dominant contribution from Lambda_{0}, on the other hand, is far less successful, predicting a much narrower distribution than seen. More complex models are obviously possible, but we conclude that if large scale transmutation between types does {\it not} occur, then the lambda-dominated models provide a very poor fit to the current data.Comment: Accepted for publication in MNRA

An earth pole-sitter using hybrid propulsion

In this paper we investigate optimal pole-sitter orbits using hybrid solar sail and solar electric propulsion (SEP). A pole-sitter is a spacecraft that is constantly above one of the Earth's poles, by means of a continuous thrust. Optimal orbits, that minimize propellant mass consumption, are found both through a shape-based approach, and solving an optimal control problem, using a direct method based on pseudo-spectral techniques. Both the pure SEP case and the hybrid case are investigated and compared. It is found that the hybrid spacecraft allows consistent savings on propellant mass fraction. Finally, is it shown that for sufficiently long missions (more than 8 years), a hybrid spacecraft, based on mid-term technology, enables a consistent reduction in the launch mass for a given payload, with respect to a pure SEP spacecraft

Hubble Space Telescope Counts of Elliptical Galaxies: Constraints on Cosmological Models ?

The interpretation of galaxy number counts in terms of cosmological models is fraught with difficulty due to uncertainties in the overall galaxy population (mix of morphological types, luminosity functions etc.) and in the observations (loss of low surface brightness images, image blending etc.). Many of these can be overcome if we use deep high resolution imaging of a single class of high surface brightness galaxies, whose evolution is thought to be fairly well understood. This is now possible by selecting elliptical and S0 galaxies using Hubble Space Telescope images from the Medium Deep Survey and other ultradeep WFPC2 images. In the present paper, we examine whether such data can be used to discriminate between open and closed universes, or between conventional cosmological models and those dominated by a cosmological constant. We find, based on the currently available data, that unless elliptical galaxies undergo very strong merging since $z \sim 1$ (and/or very large errors exist in the morphological classifications), then flat models dominated by a cosmological constant are ruled out. However, both an Einstein-de Sitter ($\Omega_{0}=1$) model with standard passive stellar evolution and an open ($\Omega_{0}=0.05$) model with no net evolution ({\it i.e.} cancelling stellar and dynamical evolution) predict virtually identical elliptical and S0 galaxy counts. Based on these findings and the recent reportings of $H_{o} \simeq 80$ km/s Mpc/s, we find that the maximum acceptable age of the universe is 13.3 Gyrs and a value of $\leq 9$ Gyrs favored. A flat---$\Lambda \neq 0$---universe is therefore {\it not} a viable solution to the $H_{o}$/globular cluster age problem.Comment: Accepted for publication in the Astrophysical Journal (April, 1996). 34 pages (including 4 figures) of gzip compressed and uuencoded PS. Also available at http://www.phys.unsw.edu.au/~spd/bib.htm

Strong asymptotics for Jacobi polynomials with varying nonstandard parameters

Strong asymptotics on the whole complex plane of a sequence of monic Jacobi polynomials $P_n^{(\alpha_n, \beta_n)}$ is studied, assuming that $$\lim_{n\to\infty} \frac{\alpha_n}{n}=A, \qquad \lim_{n\to\infty} \frac{\beta _n}{n}=B,$$ with $A$ and $B$ satisfying $A > -1$, $B>-1$, $A+B < -1$. The asymptotic analysis is based on the non-Hermitian orthogonality of these polynomials, and uses the Deift/Zhou steepest descent analysis for matrix Riemann-Hilbert problems. As a corollary, asymptotic zero behavior is derived. We show that in a generic case the zeros distribute on the set of critical trajectories $\Gamma$ of a certain quadratic differential according to the equilibrium measure on $\Gamma$ in an external field. However, when either $\alpha_n$, $\beta_n$ or $\alpha_n+\beta_n$ are geometrically close to $\Z$, part of the zeros accumulate along a different trajectory of the same quadratic differential.Comment: 31 pages, 12 figures. Some references added. To appear in Journal D'Analyse Mathematiqu

The Faint End Slopes Of Galaxy Luminosity Functions In The COSMOS 2-Square Degree Field

We examine the faint-end slope of the rest-frame V-band luminosity function (LF), with respect to galaxy spectral type, of field galaxies with redshift z<0.5, using a sample of 80,820 galaxies with photometric redshifts in the Cosmic Evolution Survey (COSMOS) field. For all galaxy spectral types combined, the LF slope, alpha, ranges from -1.24 to -1.12, from the lowest redshift bin to the highest. In the lowest redshift bin (0.02<z<0.1), where the magnitude limit is M(V) ~ -13, the slope ranges from ~ -1.1 for galaxies with early-type spectral energy distributions (SEDs), to ~ -1.9 for galaxies with low-extinction starburst SEDs. In each galaxy SED category (Ell, Sbc, Scd/Irr, and starburst), the faint-end slopes grow shallower with increasing redshift; in the highest redshift bin (0.4<z<0.5), the slope is ~ -0.5 and ~ -1.3 for early-types and starbursts respectively. The steepness of alpha at lower redshift could be qualitatively explained by large numbers of faint dwarf galaxies, perhaps of low surface brightness, which are not detected at higher redshifts.Comment: 24 pages including 5 figures, accepted to ApJ

ProFit : Bayesian profile fitting of galaxy images

We present ProFit, a new code for Bayesian two-dimensional photometric galaxy profile modelling. ProFit consists of a low-level c++ library (libprofit), accessible via a command-line interface and documented API, along with high-level R (ProFit) and Python (PyProFit) interfaces (available at github.com/ICRAR/libprofit, github.com/ICRAR/ProFit, and github.com/ICRAR/pyprofit, respectively). R ProFit is also available pre-built from cran; however, this version will be slightly behind the latest GitHub version. libprofit offers fast and accurate two-dimensional integration for a useful number of profiles, including Sérsic, Core-Sérsic, broken-exponential, Ferrer, Moffat, empirical King, point-source, and sky, with a simple mechanism for adding new profiles. We show detailed comparisons between libprofit and galfit. libprofit is both faster and more accurate than galfit at integrating the ubiquitous Sérsic profile for the most common values of the Sérsic index n (0.5 < n < 8). The high-level fitting code ProFit is tested on a sample of galaxies with both SDSS and deeper KiDS imaging. We find good agreement in the fit parameters, with larger scatter in best-fitting parameters from fitting images from different sources (SDSS versus KiDS) than from using different codes (ProFit versus galfit). A large suite of Monte Carlo-simulated images are used to assess prospects for automated bulge-disc decomposition with ProFit on SDSS, KiDS, and future LSST imaging. We find that the biggest increases in fit quality come from moving from SDSS- to KiDS-quality data, with less significant gains moving from KiDS to LSST.Publisher PDFPeer reviewe

Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress

Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density functional calculations employing the LDA, PBE, PW91, WC, AM05, PBEsol and HSE06 exchange-correlation functionals. Diffusion Monte Carlo predicts a transition pressure of 14.0 +- 1.0 GPa slightly above the experimentally observed transition pressure range of 11.3 to 12.6 GPa. The HSE06 hybrid functional predicts a transition pressure of 12.4 GPa in excellent agreement with experiments. Exchange-correlation functionals using the local-density approximation and generalized-gradient approximations result in transition pressures ranging from 3.5 to 10.0 GPa, well below the experimental values. The transition pressure is sensitive to stress anisotropy. Anisotropy in the stress along any of the cubic axes of the diamond phase of silicon lowers the equilibrium transition pressure and may explain the discrepancy between the various experimental values as well as the small overestimate of the quantum Monte Carlo transition pressure