Mesoscopic and macroscopic dipole clusters: Structure and phase transitions

A two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. This system can be used as a model for rare electrons in semiconductor structures near a metal electrode, indirect excitons in coupled quantum dots etc. For clusters of N ≤ 80 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are found. Monte-Carlo and molecular dynamic methods are used to study the order-disorder transition (the “melting” of clusters). In mesoscopic clusters (N < 37) there is a hierarchy of transitions: at lower temperatures an intershell orientational disordering of pairs of shells takes place; at higher temperatures the intershell diffusion sets in and the shell structure disappears. In “macroscopic” clusters (N > 37) an orientational “melting” of only the outer shell is possible. The most stable clusters (having both maximal lowest nonzero eigenfrequencies and maximal temperatures of total melting) are those of completed crystal shells which are concentric groups of nodes of 2D hexagonal lattice with a number of nodes placed in the center of them. The picture of disordering in clusters is compared with that in an infinite 2D dipole system. The study of the radial diffusion constant, the structure factor, the local minima distribution and other quantities shows that the melting temperature is a nonmonotonic function of the number of particles in the system. The dynamical equilibrium between “solid-like” and “orientationally disordered” forms of clusters is considered.     

Anticipative control of switched queueing systems

The relevant dynamics of a queueing process can be anticipated by taking future arrivals into account. If the transport from one queue to another is associated with transportation delays, as it is typical for traffic or productions networks, future arrivals to a queue are known over some time horizon and, thus, can be used for an anticipative control of the corresponding flows. A queue is controlled by switching its outflow between “on” and “off” similar to green and red traffic lights, where switching to “on” requires a non-zero setup time. Due to the presence of both continuous and discrete state variables, the queueing process is described as a hybrid dynamical system. From this formulation, we derive one observable of fundamental importance: the green time required to clear the queue. This quantity allows to detect switching time points for serving platoons without delay, i.e., in a “green wave” manner. Moreover, we quantify the cost of delaying the start of a service period or its termination in terms of additional waiting time. Our findings may serve as a basis for strategic control decisions.     

Analytical calculation of eigen-energies for lens-shaped quantum dot with finite barriers

With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected “collective variables”. In doing this, the contribution of all the other degrees of freedom (“microscopic” variables) is averaged out and, thus, lost. In the following it is shown that it is possible to calculate the thermal average of these microscopic degrees of freedom during the metadynamics, not loosing this piece of information. The method is tested on a two-dimensional toy system and on a small molecule, that is dialanine.     

Mechanisms for similarity based cooperation

Cooperation based on similarity has been discussed since Richard Dawkins introduced the term “green beard” effect. In these models, individuals cooperate based on an aribtrary signal (or tag) such as the famous green beard. Here, two different models for such tag based cooperation are analysed. As neutral drift is important in both models, a finite population framework is applied. The first model, which we term “cooperative tags” considers a situation in which groups of cooperators are formed by some joint signal. Defectors adopting the signal and exploiting the group can lead to a breakdown of cooperation. In this case, conditions are derived under which the average abundance of the more cooperative strategy exceeds 50%. The second model considers a situation in which individuals start defecting towards others that are not similar to them. This situation is termed “defective tags”. It is shown that in this case, individuals using tags to cooperate exclusively with their own kind dominate over unconditional cooperators.     

The exciton many-body theory extended to any kind of composite bosons

We have recently constructed a many-body theory for composite excitons, in which the possible carrier exchanges between N excitons can be treated exactly through a set of dimensionless “Pauli scatterings” between two excitons. Many-body effects with free excitons turn out to be rather simple because these excitons are the exact one-pair eigenstates of the semiconductor Hamiltonian, in the absence of localized traps. They consequently form a complete orthogonal basis for one-pair states. As essentially all quantum particles known as bosons are composite bosons, it is highly desirable to extend this free exciton many-body theory to other kinds of “cobosons” — a contraction for composite bosons — the physically relevant ones being possibly not the exact one-pair eigenstates of the system Hamiltonian. The purpose of this paper is to derive the “Pauli scatterings” and the “interaction scatterings” of these cobosons in terms of their wave functions and the interactions which exist between the fermions from which they are constructed. It is also explained how to calculate many-body effects in such a very general composite boson system.     

Longitudinal field muon spin relaxation (LF-μSR) measurements and evidence for a new muonium defect site in type Ia diamond

A new configuration for muonium, with hyperfine interaction parameters of less than axial symmetry, in nitrogen rich diamond is identified in Longitudinal Field Muon Spin Relaxation (LF-μSR) measurements. The TF-μSR measurements on the same sample show that almost the entire strength of the new configuration is accounted for by a “missing fraction”, typically seen in nitrogen rich type Ia diamond. The “missing fraction” is therefore the result of a T2 relaxation. This is consistent with muon trapping at or in some nitrogen related defect(s) followed by electron capture at random times. This revised version was published online in August 2006 with corrections to the Cover Date.     

His majesty the spin and the youngest princess μSR

The purpose of this talk is to replace μSR into the general framework of what I shall term “Spin spectroscopy” and more specifically: “Resonance spin spectroscopy”.     

Funnels in energy landscapes

Local minima and the saddle points separating them in the energy landscape are known to dominate the dynamics of biopolymer folding. Here we introduce a notion of a “folding funnel” that is concisely defined in terms of energy minima and saddle points, while at the same time conforming to a notion of a “folding funnel” as it is discussed in the protein folding literature.     

Medium effects in the production and π0γ decay of ω-mesons in pA collisions in the GeV region

The ω resonance production and its π⁰γ decay in pA reactions close to threshold is considered within the Intranuclear Cascade (INC) model. The π⁰γ invariant-mass distribution shows two components which correspond to the ω decay “inside” and “outside” the nucleus, respectively. The “inside” component is distorted by medium effects, which introduce a mass shift as well as collisional broadening for the ω-meson and its decaying pion. The relative contribution of the “inside” component is analyzed in detail for different kinematical conditions and nuclear targets. It is demonstrated that a measurement of the correlation in azimuthal angle between the π⁰ and γ momenta allows to separate events related to the “inside”ω decay from different sources of background when uncorrelated π⁰'s and γ's are produced. Received: 2 April 2001 / Accepted: 5 June 2001     

Photoionization of argon, krypton and xenon clusters in the inner valence shell region

Photoionization of rare gas clusters in the innervalence shell region has been investigated using threshold photoelectron and photoion spectrometers and synchrotron radiation. Two classes of states are found to play an important role: (A) valence states, correlated to dissociation limits involving an ion with a hole in its innervalence ns shell, (B) Rydberg states correlated to dissociation limits involving an ion with a hole in its outervalence np shell plus an excited neutral atom. In dimers, class A states are “bright”, that is, accessible by photoionization, and serve as an entrance step to form the class B “dark” states; this character fades as the size of the cluster increases. In the dimer, the “Mulliken” valence state is found to present a shallow potential well housing a few vibrational levels; it is predissociated by the class B Rydberg states. During the predissociation a remarkable energy transfer process is observed from the excited ion that loses its innershell electron to its neutral partner. Received: 10 February 1998 / Revised: 17 July 1998 / Accepted: 31 July 1998     

The Static Modes: An alternative approach for the treatment of macro- and bio-molecular induced-fit flexibility

We present a new competitive method for the atomic scale treatment of macromolecular flexibility called Static Mode method. This method is based on the “induced-fit” concept, i.e. it maps the intrinsic deformations of a macromolecule subject to diverse external excitations. The algorithm makes it possible to obtain a set of deformations, each one corresponding to a specific interaction on a specific molecular site, in terms of force constants contained in the energy model. In this frame, the docking problem can be expressed in terms of interaction sites between the two molecules, the molecular deformations being extracted from the pre-calculated Static Modes of each molecule. Some preliminary basic examples aimed at illustrating potential applications where macro- or bio-molecular flexibility is of key importance are given: flexibility inducing conformational changes in the case of furanose ring and flexibility for the characterization, including allostery, of poly(N-isopropylacrylamide)(P-NIPAM) active sites. We also discuss how this procedure allows “induced-fit” flexible molecular docking, beyond state-of-the-art semi-rigid methods.     

Exact analytic relation between quantum defects and scattering phases with applications to Green’s functions in quantum defect theory

The relation between the quantum defects, , and scattering phases, , in the single-channel Quantum Defect Theory (QDT) is discussed with an emphasis on their analyticity properties for both integer and noninteger values of the orbital angular momentum parameter . To derive an accurate relation between and for asymptotically-Coulomb potentials, the QDT is formally developed for the Whittaker equation in its general form “perturbed” by an additional short-range potential. The derived relations demonstrate that is a complex function for above-threshold energies, which is analogous to the fact that is complex for below-threshold energies. The QDT Green's function, , of the “perturbed” Whittaker equation is parameterized by the functions and for the continuous and discrete spectrum domains respectively, and a number of representations for are presented for the general case of noninteger . Our derivations and analyses provide a more general justification of known results for nonrelativistic and relativistic cases involving Coulomb potentials and for a Coulomb plus point dipole potential. Received 25 June 1999     

Probability distribution of inherent states in models of granular media and glasses

The present paper develops a Statistical Mechanics approach to the inherent states of glassy systems and granular materials by following the original ideas proposed by Edwards for granular media. We consider three lattice models (a diluted spin glass, a system of hard spheres under gravity and a hard-spheres binary mixture under gravity) introduced to describe glassy and granular systems. They are evolved using a “tap dynamics” analogous to that of experiments on granular media. We show that the asymptotic states reached in such a dynamics are not dependent on the particular sample history and are characterized by a few thermodynamical parameters. We assume that under stationarity these systems are distributed in their inherent states satisfying the principle of maximum entropy. This leads to a generalized Gibbs distribution characterized by new “thermodynamical” parameters, called “configurational temperatures” (related to Edwards compactivity for granular materials). Finally, we show by Monte Carlo calculations that the average of macroscopic quantities over the tap dynamics and over such distribution indeed coincide. In particular, in the diluted spin glass and in the system of hard spheres under gravity, the asymptotic states reached by the system are found to be described by a single “configurational temperature”. Whereas in the hard-spheres binary mixture under gravity the asymptotic states reached by the system are found to be described by two thermodynamic parameters, coinciding with the two configurational temperatures which characterize the distribution among the inherent states when the principle of maximum entropy is satisfied under the constraint that the energies of the two species are independently fixed. Received 19 March 2002 and Received in final form 14 June 2002     

Progress in direct-drive inertial confinement fusion research at the laboratory for laser energetics

Direct-drive inertial confinement fusion (ICF) is expected to demonstrate high gain on the National Ignition Facility (NIF) in the next decade and is a leading candidate for inertial fusion energy production. The demonstration of high areal densities in hydrodynamically scaled cryogenic DT or D₂ implosions with neutron yields that are a significant fraction of the “clean” 1-D predictions will validate the ignition-equivalent direct-drive target performance on the OMEGA laser at the Laboratory for Laser Energetics (LLE). This paper highlights the recent experimental and theoretical progress leading toward achieving this validation in the next few years. The NIF will initially be configured for X-ray drive and with no beams placed at the target equator to provide a symmetric irradiation of a direct-drive capsule. LLE is developing the “polar-direct-drive” (PDD) approach that repoints beams toward the target equator. Initial 2-D simulations have shown ignition. A unique “Saturn-like” plastic ring around the equator refracts the laser light incident near the equator toward the target, improving the drive uniformity. LLE is currently constructing the multibeam, 2.6-kJ/beam, petawatt laser system OMEGA EP. Integrated fast-ignition experiments, combining the OMEGA EP and OMEGA Laser Systems, will begin in FY08.     

Current trends in muonium chemistry

As “rapporteur” for the papers submitted to this conference in the general area of muonium chemistry, I briefly review the major developments since μSR86, and attempt to show how the papers presented at μSR90 relate to each other and work published in the intervening years. Some topics are discussed in more detail than others, reflecting my own interests and views on what is of current importance. Nevertheless, I try to cover all current research in muonium chemistry. The major areas are: early events following muon thermalization, including subsequent loss of muon polarization (the “missing fraction”); molecular structure and dynamics, primarily of muonium-substituted free radicals: and reaction kinetics.     

Mathematical modeling in biology: A critical assessment

Summary  The molecular revolution and the development of biology-derived industry have led in the last fifty years to an unprecedented “leap forward” of life sciences in terms of experimental data. Less success has been achieved in the organisation of such data and in the consequent development of adequate explanatory and predictive theories and models. After a brief historical excursus inborn difficulties of mathematisation of biological objects and processes derived from the complex dynamics of life are discussed along with the logical tools (simplification, choice of observation points etc.) used to overcome them. “Autistic”, monodisciplinary attitudes towards biological modeling of mathematicians, physicists, biologists aimed in each case at the use of the tools of other disciplines to solve “selfish” problems are also taken into account and a warning against derived dangers (reification of monodisciplinary metaphors, lack of falsification etc.) is given. Finally “top-down” (deductive) and “bottom up” (inductive) heuristic interactive approaches to mathematisation are critically discussed with the help of a serie of examples.     

Coupling of desorption and photoionization processes in two-step laser mass spectrometry of polycyclic aromatic hydrocarbons

The response of polycyclic aromatic hydrocarbons (PAHs) to different desorption and ionization fluences has been investigated in a laser desorption/multiphoton ionization/time-of-flight mass spectrometry scheme. The results evidence an intricate relationship between the desorption and ionization steps, tentatively attributed to the amount of internal energy acquired by the desorbed molecules. Different behaviors have been found for the various PAHs considered, leading to a parametric “signature” for each species. Moreover, some insights on the fragmentation mechanism of the desorbed PAHs have been obtained, with possible interpretation in the frame of a “ladder-switching” model.     

Dipoles and band alignment for benzene/Au(111) and C<Subscript>60</Subscript>/Au(111) interfaces

A local orbital DFT-approach combined with a “scissor”-operator is used to obtain the Charge Neutrality Level and the screening parameter in the benzene/Au(111) and C₆₀/Au(111) interfaces. The “pillow” dipole and interface Fermi level are also calculated. The total dipole induced across the interface is compared with the experimental evidences: while the agreement for C₆₀/Au(111) is excellent, for benzene/Au(111), some discrepancies appear that are discussed in the light of other models.     

Indirect magnetic interaction in the “net fractal” systems

A localized spin system of fractal symmetry with indirect exchange between them is considered. We define a specific class of fractals as the “net fractals” which display multidimensional logarithmic periodicity. Basing on this property we model the effective indirect exchange interaction by the conventional RKKY exchange with the logarithmic coordinates playing role of the real space ones. Finally, we discuss the case of non-ideal “net fractals” in which fractional dynamics of the electrons is expected. In this case we show that RKKY exchange integrals are given by the formulas derived under assumption that a system has a fractional spectral dimension.