The energy landscape for solvent dynamics in electron transfer reactions: A minimalist model

Energy fluctuations of a solute molecule embedded in a polar solvent are investigated to depict the energy landscape for solvation dynamics. The system is modeled by a charged molecule surrounded by two layers of solvent dipolar molecules with simple rotational dynamics. Individual solvent molecules are treated as simple dipoles that can point toward or away from the central charge (Ising spins). Single-spin-flip Monte Carlo kinetics simulations are carried out in a two-dimensional lattice for different central charges, radii of outer shell, and temperatures. By analyzing the density of states as a function of energy and temperatures, we have determined the existence of multiple freezing transitions. Each of them can be associated with the freezing of a different layer of the solvent. (C) 2002 American Institute of Physics.

A note on the horseshoe confinement model: the Poynting-Robertson effect

In the present work we numerically simulated the motion of particles coorbital to a small satellite under the Poynting-Robertson light drag effect in order to verify the symmetry suggested by Dermott et al. (1979, 1980) on their ring confinement model. The results reveal a more complex scenario, especially for very small particles (micrometer sizes), which present chaotic motion. Despite the complexity of the trajectories the particles remain confined inside the coorbital region. However, the dissipative force caused by the solar radiation also includes the radiation pressure component which can change this configuration. Our results show that the inclusion of the radiation pressure, which is not present in the original confinement model, can destroy the configuration in a time much shorter than the survival time predicted for a dust particle in a horseshoe orbit with a satellite.

On non-ideal simple portal frame structural model: Experimental results under a non-ideal excitation

We present measurements of the non-linear oscillations of a portal frame foundation for a non-ideal motor. We consider a three-time redundant structure with two columns, clamped in their bases and a horizontal beam. An electrical unbalanced motor is mounted at mid span of the beam. Two non-linear phenomena are studied: a) mode saturation and energy transfer between modes; b) interaction between high amplitude motions of the structure and the rotation regime of a real limited power motor. The dynamic characteristics of the structure were chosen to have one-to-two internal resonance between the anti-symmetrical mode (sway motions) and the first symmetrical mode natural frequencies. As the excitation frequency reaches near resonance conditions with the 2nd natural frequency, the amplitude of this mode grows up to a certain level and then it saturates. The surplus energy pumped into the system is transferred to the sway mode, which experiences a sudden increase in its amplitude. Energy is transformed from low amplitude high frequency motion into high amplitude low frequency motion. Such a transformation is potentially dangerous.We consider the fact that real motors, such as the one used in this study, have limited power output. In this case, this energy source is said to be non-ideal, in contrast to the ideal source whose amplitude and frequency are independent of the motion of the structure. Our experimental research detected the Sommerfeld Effect: as the motor accelerates to reach near resonant conditions, a considerable part of its output energy is consumed to generate large amplitude motions of the structure and not to increase its own angular speed. For certain parameters of the system, the motor can get stuck at resonance not having enough power to reach higher rotation regimes. If some more power is available, jump phenomena may occur from near resonance to considerably higher motor speed regimes, no stable motions being possible between these two.

Application of renormalization to potential scattering

A recently proposed renormalization scheme can be used to deal with nonrelativistic potential scattering exhibiting ultraviolet divergence in momentum space. A numerical application of this scheme is made in the case of potential scattering with r(-2) divergence for small r, common in molecular and nuclear physics, by using cut-offs in momentum and configuration spaces. The cut-off is finally removed in terms of a physical observable and model-independent result is obtained at low energies. The expected variation of the off-shell behaviour of the t-matrix arising from the renormalization scheme is also discussed.

LOW-ENERGY BEHAVIOR OF FEW-PARTICLE SCATTERING-AMPLITUDES IN 2 DIMENSIONS

A study of the analytic behavior of different few-particle scattering amplitudes at low energies in two space dimensions is presented. Such a study is of use in modeling and understanding different few-particle processes at low energies. A detailed discussion of the energy and the momentum dependence of the partial-wave on-the-energy-shell and off-the-energy-shell two-particle t matrices is given. These t-matrix elements tend to zero as the energy and momentum variables tend to zero. The multiple-scattering series is used to show that the connected three-to-three amplitudes diverge in the low-energy-momentum limit. Unitarity relations are used to show that the connected two-to-three and one-to-three amplitudes have specific logarithmic singularities at the m-particle breakup threshold. The subenergy singularity in the two-to-three amplitudes is also studied, and comments are made on some applications of the present study in different problems of ph cal interest.

THE GREEN-FUNCTION IN THE BLOCH-NORDSIECK MODEL FOR QED(3)

The electron Green's function is obtained in the Bloch-Nordsieck approximation of three-dimensional QED. Dimensional regularization is used in the intermediate stages of calculation.

A MODEL OF THE DEUTERON BASED ON A BREIT TYPE EQUATION

A relativistic treatment of the deuteron and its observables based on a two-body Dirac (Breit) equation, with phenomenological interactions, associated to one-boson exchanges with cutoff masses, is presented. The 16-component wave function for the deuteron (J(pi) = 1+) solution contains four independent radial functions which obey a system of four coupled differential equations of first order. This radial system is numerically integrated, from infinity to the origin, by fixing the value of the deuteron binding energy and using appropriate boundary conditions at infinity. Specific examples of mixtures containing scalar, pseudoscalar and vector like terms are discussed in some detail and several observables of the deuteron are calculated. Our treatment differs from more conventional ones in that nonrelativistic reductions of the order c-2 are not used.

MODEL FOR ASYMPTOTIC D-STATE PARAMETERS OF LIGHT-NUCLEI - APPLICATION TO HE-4

A simple method for calculating the asymptotic D-state observables for light nuclei is suggested. The method exploits the dominant clusters of the light nuclei. The method is applied to calculate the He-4 asymptotic D to S normalization ratio rho(alpha) and the closely related D-state parameter D2alpha. The study predicts a correlation between D2alpha and B(alpha), and between rho(alpha) and B(alpha), where B(alpha) is the binding energy of He-4. The present study yields rho(alpha) congruent-to -0.14 and D2alpha congruent-to -0.12 fm2 consistent with the correct experimental eta(d) and the binding energies of the deuteron, triton, and the alpha particle, where eta(d) is the deuteron D-state to S-state normalization ratio.

THE PHYSICAL CONTENT OF THE SP(1,R) MODEL

We analyse the properties of the Sp(1, R) model states using a basis obtained from the deformed harmonic oscillator wavefunctions. We make an Sp(1, R) calculation for C-12 and consider bases obtained from oblate, triaxial and prolate intrinsic states. The model states are given by angular momentum projection of vibrational phonons, which are associated with giant monopole and quadrupole resonances.

Quantitative estimates of time-averaging in terebratulid brachiopod shell accumulations from a modern tropical shelf

Quantitative estimates of time-averaging in marine shell accumulations available to date are limited primarily to aragonitic mollusk shells. We assessed time-averaging in Holocene assemblages of calcitic brachiopod shells by direct dating of individual specimens of the terebratulid brachiopod Bouchardia rosea. The data were collected from exceptional (brachiopod-rich) shell assemblages, occurring surficially on a tropical mixed carbonate-siliciclastic shelf (the Southeast Brazilian Bight, SW Atlantic), a setting that provides a good climatic and environmental analog for many Paleozoic brachiopod shell beds of North America and Europe. A total of 82 individual brachiopod shells, collected from four shallow (5-25 m) nearshore (<2.5 km from the shore) localities, were dated by using amino acid racemization (D-alloisoleucine/L-isoleucine value) calibrated with five AMS-radiocarbon dates (r(2) = 0.933). This is the first study to demonstrate that amino acid racemization methods can provide accurate and precise ages for individual shells of calcitic brachiopods.The dated shells vary in age from modern to 3000 years, with a standard deviation of 690 years. The age distribution is strongly right-skewed: the young shells dominate the dated specimens and older shells are increasingly less common. However, the four localities display significant differences in the range of time-averaging and the form of the age distribution. The dated shells vary notably in the quality of preservation, but there is no significant correlation between taphonomic condition and age, either for individual shells or at assemblage level.These results demonstrate that fossil brachiopods may show considerable time-averaging, but the scale and nature of that mixing may vary greatly among sites. Moreover, taphonomic condition is not a reliable indicator of pre-burial history of individual brachiopod shells or the scale of temporal mixing within the entire assemblage. The results obtained for brachiopods are strikingly similar to results previously documented for mollusks and suggest that differences in mineralogy and shell microstructure are unlikely to be the primary factors controlling the nature and scale of time-averaging. Environmental factors and local fluctuations in populations of shell-producing organisms are more likely to be the principal determinants of time-averaging in marine benthic shelly assemblages. The long-term survival of brachiopod shells is incongruent with the rapid shell destruction observed in taphonomic experiments. The results support the taphonomic model that shells remain protected below (but perhaps near) the surface through their early taphonomic history. They may be brought back up to the surface intermittently by bioturbation and physical reworking, but only for short periods of time. This model explains the striking similarities in time-averaging among different types of organisms and the lack of correlation between time-since-death and shell taphonomy.

Microscopic generalization of the standard interacting boson model Hamiltonian in the restricted dynamics approach

The evaluation of the microscopic generalized interacting boson model (GIBM) Hamiltonian, deduced from the general microscopic nuclear Hamiltonian via the collective O-A-1 invariant microscopic Hamiltonian of the general restricted dynamics model (RDM) in the case of central multipole and multipole-Gauss type effective NN-potential is briefly discussed. The GIBM version, which includes all sixth-order terms in the expansion of the collective part of the NN-potential, has been obtained. This GIBM Hamiltonian contains additional terms compared with the standard (sd-boson) interacting boson model (IBM). The microscopic expressions for the standard IBM Hamiltonian parameters in terms of the employed effective NN-potential parameters have also been obtained.

Optimisation of a fermentation process for butanol production by particle swarm optimisation (PSO)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Observed supersymmetry in baryon and meson spectra with IBFM, the interacting Boson-fermion model

Supersymmetry is already observed in (i) nuclear physics where the same empirical formula based on a graded Lie group described even-even and odd-even nuclear spectra and (ii) in Nambu-BCS theory where there is a simple relationship between the energy gap of the basic fermion and the bosonic collective modes. We now suggest similar relationships between the large number of mesonic and baryonic excitations based on the SU(3) substructure in the U(15/30) graded Lie group.