Survey of classical density functionals for modelling hydrogen physisorption at 77 K

This work surveys techniques based on classical density functionals for modeling the quantum dispersion of physisorbed hydrogen at 77 K. Two such techniques are examined in detail. The first is based on the "open ring approximation" (ORA) of Broukhno et al., and it is compared with a technique based on the semiclassical approximation of Feynman and Hibbs (FH). For both techniques, a standard classical density functional is used to model hydrogen molecule-hydrogen molecule (i.e., excess) interactions. The three-dimensional (3D) quantum harmonic oscillator (QHO) system and a model of molecular hydrogen adsorption into a graphitic slit pore at 77 K are used as benchmarks. Density functional results are compared with path-integral Monte Carlo simulations and with exact solutions for the 3D QHO system. It is found that neither of the density functional treatments are entirely satisfactory. However, for hydrogen physisorption studies at 77 K the ORA based technique is generally superior to the FH based technique due to a fortunate cancellation of errors in the density functionals used. But, if more accurate excess functionals are used, the FH technique would be superior

Self-referential Monte Carlo method for calculating the free energy of crystalline solids

A self-referential Monte Carlo method is described for calculating the free energy of crystalline solids. All Monte Carlo methods for the free energy of classical crystalline solids calculate the free-energy difference between a state whose free energy can be calculated relatively easily and the state of interest. Previously published methods employ either a simple model crystal, such as the Einstein crystal, or a fluid as the reference state. The self-referential method employs a radically different reference state; it is the crystalline solid of interest but with a different number of unit cells. So it calculates the free-energy difference between two crystals, differing only in their size. The aim of this work is to demonstrate this approach by application to some simple systems, namely, the face centered cubic hard sphere and Lennard-Jones crystals. However, it can potentially be applied to arbitrary crystals in both bulk and confined environments, and ultimately it could also be very efficient

The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells

The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N2 and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust

The self-referential method combined with thermodynamic integration

The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously

Lattice density-functional theory of surface melting: the effect of a square-gradient correction

I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour, liquid, and triangular solid. While a straightforward mean-field treatment of the interparticle attraction is unable to give a stable liquid phase, the correct phase diagram is obtained when including a suitably chosen square-gradient term in the system grand potential. Taken this theory for granted, I further examine the structure of the solid-vapour interface as the triple point is approached from low temperature. Surprisingly, a novel phase (rather than the liquid) is found to grow at the interface, exhibiting an unusually long modulation along the interface normal. The conventional surface-melting behaviour is recovered only by artificially restricting the symmetries being available to the density field.Comment: 16 pages, 6 figure

Cluster density functional theory for lattice models based on the theory of Mobius functions

Rosenfeld's fundamental measure theory for lattice models is given a rigorous formulation in terms of the theory of Mobius functions of partially ordered sets. The free-energy density functional is expressed as an expansion in a finite set of lattice clusters. This set is endowed a partial order, so that the coefficients of the cluster expansion are connected to its Mobius function. Because of this, it is rigorously proven that a unique such expansion exists for any lattice model. The low-density analysis of the free-energy functional motivates a redefinition of the basic clusters (zero-dimensional cavities) which guarantees a correct zero-density limit of the pair and triplet direct correlation functions. This new definition extends Rosenfeld's theory to lattice model with any kind of short-range interaction (repulsive or attractive, hard or soft, one- or multi-component...). Finally, a proof is given that these functionals have a consistent dimensional reduction, i.e. the functional for dimension d' can be obtained from that for dimension d (d'<d) if the latter is evaluated at a density profile confined to a d'-dimensional subset.Comment: 21 pages, 2 figures, uses iopart.cls, as well as diagrams.sty (included

Determining the Physical Lens Parameters of the Binary Gravitational Microlensing Event MOA-2009-BLG-016

We report the result of the analysis of the light curve of the microlensing event MOA-2009-BLG-016. The light curve is characterized by a short-duration anomaly near the peak and an overall asymmetry. We find that the peak anomaly is due to a binary companion to the primary lens and the asymmetry of the light curve is explained by the parallax effect caused by the acceleration of the observer over the course of the event due to the orbital motion of the Earth around the Sun. In addition, we detect evidence for the effect of the finite size of the source near the peak of the event, which allows us to measure the angular Einstein radius of the lens system. The Einstein radius combined with the microlens parallax allows us to determine the total mass of the lens and the distance to the lens. We identify three distinct classes of degenerate solutions for the binary lens parameters, where two are manifestations of the previously identified degeneracies of close/wide binaries and positive/negative impact parameters, while the third class is caused by the symmetric cycloid shape of the caustic. We find that, for the best-fit solution, the estimated mass of the lower-mass component of the binary is (0.04 +- 0.01) M_sun, implying a brown-dwarf companion. However, there exists a solution that is worse only by \Delta\chi^2 ~ 3 for which the mass of the secondary is above the hydrogen-burning limit. Unfortunately, resolving these two degenerate solutions will be difficult as the relative lens-source proper motions for both are similar and small (~ 1 mas/yr) and thus the lens will remain blended with the source for the next several decades.Comment: 7 pages, 2 tables, and 5 figure

A Low-Mass Planet with a Possible Sub-Stellar-Mass Host in Microlensing Event MOA-2007-BLG-192

We report the detection of an extrasolar planet of mass ratio q ~ 2 x 10^(-4) in microlensing event MOA-2007-BLG-192. The best fit microlensing model shows both the microlensing parallax and finite source effects, and these can be combined to obtain the lens masses of M = 0.060 (+0.028 -0.021) M_sun for the primary and m = 3.3 (+4.9 -1.6) M_earth for the planet. However, the observational coverage of the planetary deviation is sparse and incomplete, and the radius of the source was estimated without the benefit of a source star color measurement. As a result, the 2-sigma limits on the mass ratio and finite source measurements are weak. Nevertheless, the microlensing parallax signal clearly favors a sub-stellar mass planetary host, and the measurement of finite source effects in the light curve supports this conclusion. Adaptive optics images taken with the Very Large Telescope (VLT) NACO instrument are consistent with a lens star that is either a brown dwarf or a star at the bottom of the main sequence. Follow-up VLT and/or Hubble Space Telescope (HST) observations will either confirm that the primary is a brown dwarf or detect the low-mass lens star and enable a precise determination of its mass. In either case, the lens star, MOA-2007-BLG-192L, is the lowest mass primary known to have a companion with a planetary mass ratio, and the planet, MOA-2007-BLG-192Lb, is probably the lowest mass exoplanet found to date, aside from the lowest mass pulsar planet.Comment: Accepted for publication in the Astrophysical Journal. Scheduled for the Sept. 1, 2008 issu