The structure and thermodynamics of binary microclusters: A Monte Carlo simulation

The Monte Carlo computer simulation technique of classical statistical mechanics is employed to determine the structure and thermodynamics of binary microclusters of Lennard-Jones atoms as a function of cluster size, composition and temperature. Further, amorphous microclusters are prepared by a Monte Carlo quench, and their structural properties are examined. The properties of interest include the internal energy, instantaneous “snapshot” pictures of the microcluster's atomic configuration, and the single-particle and pair distribution functions. The Lennard-Jones potential parameters are chosen to model Ar₁₃, Ar₇Kr₆, Ar₃₆Kr₁₉ and Ar₁₉Kr₃₆, as well as to crudely model the bimetallic clusters of Cu₁₉Ni₃₆, Cu₁₉Ru₃₆ and Cu₁₉Os₃₆. A large variety of interesting features associated with these systems are described.     

Pair function for the rectangular Ising ferromagnet

A representation of the pair correlation function for the rectangular Ising model in zero magnetic field is derived using a new spinor technique; this enables the scaling limit to be established, as well as several analytical properties of the scaling functions.Supported by the Fonds National Suisse de la Recherche Scientifique, by the National Science Foundation Grant No. PHY76-17191, and by the National Research Council of Canada Grant No. NRC A9344     

Dispersive optical bistability in a Fabry-Perot cavity

This is a numerical analysis of the steady-state Maxwell-Bloch equations in a Fabry-Perot cavity with standing waves, atomic detuning and cavity mistuning; the atoms are homogeneously broadened. In the Mean-Field Approximation (MFA) limit, the resulting output-input characteristics agree exactly with the analytical predictions for a ring cavity. This leads to the derivation of a state equation for the Fabry-Perot cavity in the MFA limit identical to that for a ring cavity. Agreement with the MFA within 4% are obtained when αL < 3, the mirror reflectivity is above 90%, and the cavity mistuning below 4% of its free spectral range. Simulations beyond the scope of the MFA are also made and the case of purely dispersive optical bistability is also considered.     

Continuity of invariant measures for families of maps

Let {τ_r} be the family of maps from [0,1] into [0,1] with properties similar to those of τ_r(x) = rx(1 ? x), 0 ≤ r ≤ 4. The limiting behaviour of orbits {τ_r^j(x)}_j^∞ = 1 is a complicated and discontinuous function of the parameter r. The stochastic approximation to the difference equation x_{n + 1} = τ_r(x_n), x_{n + 1} = τ_r(x_n) + W, where W is a fixed random variable independent of r and x_n, is considered. It is shown that this Markov process admits a unique absolutely continuous invariant measure μ_r and, furthermore, that the map r → μ_r is continuous. Such a result is important in applications, since slight changes in the shape of τ_r no longer cause discontinuous consequences in the limiting behaviour of the system.     

Characterization of pure high-grade DCIS on magnetic resonance imaging using the evolving breast MR lexicon terminology: can it be differentiated from pure invasive disease?

Magnetic resonance imaging (MRI) is now a recognized method of imaging the breast. Unfortunately, there is lack of standardization in the MRI terminology used to characterize the appearance of breast lesions. Moreover, cases of mixed histologies are often imaged. We retrospectively identified cases of pure high-grade ductal carcinoma in situ (DCIS) using the recently introduced breast MRI lexicon and characterized the lesions in order to try and identify features that might distinguish high-grade DCIS from invasive disease. Five-year review of our institution's database revealed 637 patients underwent gadolinium-enhanced breast MRI examination. Twenty patients had histologically proven pure high-grade DCIS. After excluding patients with previous chemotherapy or inadequate MRI examination, 13 patients were analyzed and compared to the 13 most recent cases of pure invasive breast carcinoma. The morphological and dynamic features were then compared. High-grade DCIS cases were significantly more likely to show focal branching pattern (P=.03) and to have an irregular contour (P=.03), compared with invasive disease. Although of marginal statistical significance, DCIS lesions are more likely to have a lower morphological score than invasive carcinoma (P=.06), whilst the latter is more likely to show ring enhancement (P=.07). Use of breast MRI for staging at our institution shows that pure DCIS and pure invasive cancers are both rare entities. Despite the relatively limited numbers, we identified features that would help to differentiate high-grade DCIS from invasive carcinoma on MRI.     

Structure of mercaptobiphenyl monolayers on mercury

The molecular-scale structure and phase behavior of single-component Langmuir films of 4'-methyl-4-mercaptobiphenyl (MMB) and 4'-perfluoromethyl-4-mercaptobiphenyl (FMMB) on mercury were studied using surface tensiometry, grazing incidence X-ray diffraction, and X-ray reflectivity. At low coverages, a condensed but in-plane disordered single layer of surface-parallel molecules is found for both compounds. At high coverages, both compounds exhibit in-plane-ordered phases of standing-up molecules. For MMB, the biphenyl core dominates the structure, yielding a centered-rectangular unit cell with an area A(x) of 21.8 A(2)/molecule, with molecules tilted by approximately 14 degrees from the surface normal in the nearest-neighbor direction, and a coherence length xi of >1000 A for the crystalline domains. For FMMB, the perfluoromethyl group dominates the structure, yielding a hexagonal unit cell with untilted molecules, an area A(x) of 24.2 A(2)/molecule, and a much smaller xi of approximately 110 A. The structure is discussed in comparison with self-assembled monolayers of MMB on crystalline Au(111) and similar-length alkanethiolate SAMs on Au(111) and on mercury. The differences in the structure are discussed and traced to the differences in the substrate's surface structure, and in the molecular cross section and rigidity.     

Wetting effects at a grain boundary

We consider a tier of weakened bonds along the center line of a two-dimensional Ising ferromagnet strip as a model of a grain boundary. When an interface traverses such a strip at an angle, whether or not there is a continuous pinning-depinning transition at subcritical temperature depends on this angle and the degree of bond weakening. We also study the relaxation of such a system to its equilibrium state using continuous time Monte Carlo simulation with Kawasaki dynamics; this reveals a matter transport mechanism confined to the grain boundary.