Note on the fractal dimension of hard sphere trajectories

Using Monte Carlo molecular dynamics, a new, careful study is made of the approach of the trajectory of a typical particle in a hard sphere fluid to that of a Brownian particle, discussed before by Powles and Quirke and Rapaport. The apparent fractal dimension of the trajectory, as a function of reduced length scale,(), characterizes the transition from mechanical to Brownian motion and differs markedly from 2 in all present computer simulations.     

The high resolution infrared spectrum and laser Stark spectroscopy of thev8 band of propyne

The perpendicularv ₈ band lying in the 1000–1100 cm^–1 region has been studied from infrared and laser Stark, spectra. We were interested in the part of spectrum corresponding to the spectral range of the 9 m CO₂ laser lines. Assignments of rovibrational lines with J'<40 and K'<6 have been made. About 100 Stark resonances have been assigned to 12 rovibrational transitions. Effective molecular constants and dipole moment have been determined with high accuracy. A list of close resonances with CO₂ laser lines is given and may be used for optical pumping experiments.     

Brownian motion on a manifold

The question of the existence and correct form of equations describing Brownian motion on a manifold cannot be answered by mathematics alone, but requires a study of the underlying physics. As in classical mechanics, manifolds enter through the transformation of variables needed to account for the presence of constraints. The constraints are either due to a physical agency that forces the motion to remain on a manifold, or they represent conserved quantities of the equation of motion themselves. Also the Brownian motion is described either by a Smoluchowski diffusion equation or by a Kramers equation. The four cases lead to the following conclusions, (i) Smoluchowski diffusion with a conserved quantity reduces to a diffusion equation on the manifold; (ii) The same is true for diffusion with a physical constraint in three dimensions, but in more dimensions it may happen thatno autonomous equation on the manifold results; (iii) A Kramers equation with a conserved quantity reduces to an equation on the manifold, but in general not of the form of a Kramers equation; (iv) The Kramers equation with a physical constraint reduces to an autonomous Kramers equation on the manifold only for a special shape of that constraint. Throughout, only a certain type of physical constraints has been envisaged, and global questions are ignored. Finally, the customary heuristic construction of a Fokker-Planck equation for a mechanical system on a manifold is demonstrated for the case of Brownian rotation of a rigid body, and its shortcomings are emphasized.     

Supersymmetric classical mechanics

The purpose of the paper is to construct a supersymmetric Lagrangian within the framework of classical mechanics which would be regarded as a candidate for passage to supersymmetric quantum mechanics. The authors felicitate Prof. D S Kothari on his eightieth birthday and dedicate this paper to him on this occasion.     

q-Gaussians in the porous-medium equation: stability and time evolution

The stability of q-Gaussian distributions as particular solutions of the linear diffusion equation and its generalized nonlinear form, , the porous-medium equation, is investigated through both numerical and analytical approaches. An analysis of the kurtosis of the distributions strongly suggests that an initial q-Gaussian, characterized by an index q_i, approaches asymptotically the final, analytic solution of the porous-medium equation, characterized by an index q, in such a way that the relaxation rule for the kurtosis evolves in time according to a q-exponential, with a relaxation index q_rel ≡q_rel(q). In some cases, particularly when one attempts to transform an infinite-variance distribution (q_i ≥ 5/3) into a finite-variance one (q < 5/3), the relaxation towards the asymptotic solution may occur very slowly in time. This fact might shed some light on the slow relaxation, for some long-range-interacting many-body Hamiltonian systems, from long-standing quasi-stationary states to the ultimate thermal equilibrium state.     

Towards a fully optimised organic LED device: Analysis of surface synthesis using coupling reactions by ToF-SIMS

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) and polarisation-modulation reflection-absorption infrared spectroscopy (PM-RAIRS) have been used to monitor the surface synthesis of self-assembled aromatic π-conjugated molecular wires on gold substrates as a step towards a novel structure for organic electroluminescent devices (OLEDs). The wires have been synthesised using a series of Schiff's base coupling reactions in solution on a self-assembled monolayer of an aromatic thiolate anchor. ToF-SIMS and PM-RAIRS measurements have demonstrated that: (i) the anchor molecules self-assemble at the gold surface, (ii) the anchor molecules selectively react through imino coupling reactions with additional wire units with high efficiency and (iii) the wire-like structure is predominantly orientated normal to the surface.     

Moment equations for a spatially extended system of two competing species

The dynamics of a spatially extended system of two competing species in the presence of two noise sources is studied. A correlated dichotomous noise acts on the interaction parameter and a multiplicative white noise affects directly the dynamics of the two species. To describe the spatial distribution of the species we use a model based on Lotka-Volterra (LV) equations. By writing them in a mean field form, the corresponding moment equations for the species concentrations are obtained in Gaussian approximation. In this formalism the system dynamics is analyzed for different values of the multiplicative noise intensity. Finally by comparing these results with those obtained by direct simulations of the time discrete version of LV equations, that is coupled map lattice (CML) model, we conclude that the anticorrelated oscillations of the species densities are strictly related to non-overlapping spatial patterns.     

Microwave spectrum and structure of furfural

The microwave spectrum of furfural was investigated in the frequency range 7 GHz-21 GHz and 49 GHz-330 GHz. The ground and first torsional state of trans-furfural and ground state of cis-furfural were assigned and analyzed. A total of 1720 rotational lines with J up to 100 and K_a up to 53 were assigned to the ground state of trans-furfural, 1406 rotational lines with J up to 100 and K_a up to 48 were assigned to the first torsional state of trans-furfural and 2103 rotational lines with J up to 90 and K_a up to 48 to the ground state of cis-furfural. Accurate sets of centrifugal distortion constants for both conformations have been determined for the first time. The spectra of all ¹³C and ¹⁸O singly substituted isotopic species were observed in natural abundance in the 7 GHz-21 GHz range. Molecular structure co-ordinates, bond lengths and angles of the Kraitchman substitution type (r_s) and pseudo-Kraitchman type (r_pKr) are derived from the isotopic studies.     

Adsorption dynamics of O2 on Cu(1 0 0)

We have studied the adsorption of O₂ on the Cu(1 0 0) surface using both static potential energy surface (PES) calculations and ab initio molecular dynamics. The dynamical calculations complement the PES results, revealing steering effects which could not be predicted based on the static calculations only. We study the effect of oxidation and Ag doping on O₂ adsorption dynamics. The results are discussed in the light of recent molecular beam experiments.     

Energy levels in doped SiGe quantum well studied by admittance spectroscopy

SiGe/Si quantum wells (QWs) with different Boron doping concentrations were grown by molecular beam epitaxy (MBE) on p-type Si(1 0 0) substrate. The activation energies of the heavily holes in ground states of QWs, which correspond to the energy differences between the heavy hole ground states and Si valence band, were measured by admittance spectroscopy. It is found that the activation energy in a heavily doped QW increases with doping concentration, which can be understood by the band alignment changes due to the doping in the QWs. Also, it is found that the activation energy in a QW with a doping concentration of 2 × 10²⁰ cm⁻³ becomes larger after annealing at a temperature of 685 °C, which is attributed to more Boron atoms activation in the QW by annealing.