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.

From Plinthic Acrisols to Plinthosols and Gleysols: iron and groundwater dynamics in the tertiary sediments of the upper Amazon basin

Topography has been reported to be the major factor ruling the spatial distribution of Acrisols, Plinthosols and Gleysols on the seasonally flooded, low elevation plateaux of the upper Amazon basin occupied by Tertiary (Ica & Solimoes) sediments. In this study, detailed morphological and mineralogical investigations conducted in a representative 25-ha site were combined with hydro-geochemical data to relate the vertical and lateral soil differentiations observed to the hydro-geological history of that part of the basin. As a result of the uplift of the Andes, several cuts in the extensive Tertiary marshlands have formed, at first, slightly incised plateaux of low elevation. There, weathering under hot and humid climates would have generated a reddish, freely drained and bioturbated topsoil layer and the vertical differentiation in subsoil sediments of a plinthite over an iron-depleted mottled clay. The second episode of soil differentiation is linked to the replacement of the forest by a savannah under the drier climates of the late Pleistocene, which favours surface runoff and the infill of the incisions by fine particles. This infill, combined with the return to the present humid climate, has then enabled the local groundwater to rise on the plateaux and to generate episaturation at the topsoil/subsoil transition close to the depressions. Nowadays, ferrous iron is released from the partly iron-depleted topsoil weathering front at high water levels during the rainy seasons. It moves from footslope to low-lying positions and from top to bottom in the soil profile according to the groundwater dynamics. The present general trend is thus to the lateral export of iron at high water levels due to subsurface and overland flows, its vertical transfer during the recession of the groundwater and accumulation in a nodular plinthite. In the latter, ferrous iron is adsorbed onto its softest iron masses where it feeds the neoformation of ferrihydrite that rapidly dehydrates into haematite.

Ovarian follicular dynamics in Nelore breed (Bos indicus) cattle

The most common beef cattle raised in Brazil is the Nelore breed (Bos indicus). Information obtained by ultrasonography on follicular growth in Bos taurus cattle has been accumulating rapidly. However, there are few publications to date on follicular development in Bos indicus breeds. The follicular dynamics in Nelore heifers and cows during natural or prostaglandin (PG)-induced estrous cycle were studied. From the detection of estrus onward, all animals were examined daily by ultrasonography for one (n=35) or two (n=10) consecutive estrous cycles. The follicular dynamic in Nelore cattle was characterized by the predominance of 2 follicular waves in the cows (83.3%, n=18, P<0.05) and 3 waves in the heifers (64.7%, n=16, P<0.05). Most of the cattle observed over 2 consecutive estrous cycles presented the same pattern of follicular waves in the first and second cycle, and only 30% showed variation in the number of waves from one cycle to the other. Most of the follicular parameters analyzed were not affected by PG treatment or age but were altered by follicular waves. Consequently, data on cows and heifers were combined according to the number of follicular waves. The ovulatory follicle was larger than the other dominant follicles (P<0.05), and the ovulatory wave was shorter than the preceding waves (P<0.05). The interovulatory interval was longer in animals showing 3 waves than those exhibiting 2 waves (P<0.05). Maximum diameter of the dominant follicle (around 11 mm) and of the corpus luteum (CL, approximately 17 mm) were smatter than those reported for European breeds. In conclusion, the results demonstrate that although the dominant follicle and corpus luteum are smaller than in European breeds, the follicular dynamics in Nelore cattle were similar to those observed in European breeds and were characterized by 2 or 3 follicular waves for cows and heifers, respectively, during the natural or prostaglandin-induced estrous cycle. (C) 1997 by Elsevier B.V.

Remarks on infrared dynamics in QED(3)

In this work we study how the infrared sector of the interaction Hamiltonian can affect the construction of the S-matrix operator of QED in (2+1) dimensions.

Single molecule electron transfer dynamics in complex environments

We propose a new theoretical approach to study the kinetics of the electron transfer (ET) under the dynamical influence of the complex environments with the first passage times (FPT) of the reaction events. By measuring the mean and high order moments of FPT and their ratios, the full kinetics of ET, especially the dynamical transitions across different temperature zones, is revealed. The potential applications of the current results to single molecule electron transfer are discussed.

Dynamics in discrete phase spaces and time interval operators

The von Neumann-Liouville time evolution equation is represented in a discrete quantum phase space. The mapped Liouville operator and the corresponding Wigner function are explicitly written for the problem of a magnetic moment interacting with a magnetic field and the precessing solution is found. The propagator is also discussed and a time interval operator, associated to a unitary operator which shifts the energy levels in the Zeeman spectrum, is introduced. This operator is associated to the particular dynamical process and is not the continuous parameter describing the time evolution. The pair of unitary operators which shifts the time and energy is shown to obey the Weyl-Schwinger algebra. (C) 1999 Elsevier B.V. B.V. All rights reserved.

Dynamics in dumbbell domains I. Continuity of the set of equilibria

We analyze the dynamics of a reaction-diffusion equation with homogeneous Neumann boundary conditions in a dumbbell domain. We provide an appropriate functional setting to treat this problem and, as a first step, we show in this paper the continuity of the set of equilibria and of its linear unstable manifolds. (c) 2006 Elsevier B.V. All rights reserved.

Trypanosoma vivax infection dynamics in a cattle herd maintained in a transition area between Pantanal lowlands and highlands of Mato Grosso do Sul, Brazil

Trypanosoma vivax outbreaks in beef cattle in the Pantanal region of Mato Grosso do Sul state, Brazil, causes relevant economical impact due to weight loss, abortion and mortality. Cattle moved from the Pantanal to adjacent areas of this ecosystem for breeding and fattening is a common feature. Therefore an epidemiological study on breeding cows in the transition area between Pantanal lowland and adjacent highlands of Mato Grosso do Sul was performed to determine the T. vivax infection dynamics and outbreak risk. Three experimental groups were formed: Group 1 consisted of cows parasitologically negative by the Woo test and in the enzyme-linked immunosorbent assay for T. vivax antibody detection (Tv-ELISA-Ab); Group 2 parasitologically negative and positive in the Tv-ELISA-Ab; and in Group 3 cows were parasitologically positive and with positive reactions in the Tv-ELISA-Ab. During 24 months, the cows' dislodgment between the above established groups was monitored by Woo test and Tv-ELISA-Ab exams. The tabanid population was also monitored and the highest number occurred during the rainy season. Although parasitemias were detected only in the first four samplings of the experimental period, the cows could be considered as trypanotolerant, because no clinical signs were observed. Despite the higher T. vivax incidence during the dry season, no disease symptoms were seen. Even though T. vivax epidemiological situation in the herd was characterized as endemic with seasonal variation, the probability of outbreaks was null within the conditions of the study.

Dynamics in dumbbell domains III. Continuity of attractors

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Fixed points and vacuum energy of dynamically broken gauge theories

We show that if a gauge theory with dynamical symmetry breaking has nontrivial fixed points, they will correspond to extrema of the vacuum energy. This relationship provides a different method to determine fixed points.

Follicular dynamics in Mangalarga mares.

Ovarian follicular activity was studied by ultrasonography during 17 oestrous cycles in 9 Mangalarga mares during the second half of the ovulatory season. Sixteen oestrous cycles were considered normal and one 3-wave cycle showing a prolonged luteal phase was considered atypical. Daily ultrasonographic examinations were performed and the compiled data on follicular dynamics were studied retrospectively. One major wave of follicular growth was observed in 13 of the 16 normal cycles (81.25%), whereas 2 major waves occurred in 3 cycles (18.75%). The mean (+/- s.d.) days of emergence of the primary wave of follicular development in cycles containing one or 2 waves were Day 6.0 +/- 2.3 and Day 11.0 +/- 1.0, respectively. The secondary wave of follicular development in 2-wave cycles emerged on Day 0.0 +/- 3.6. The day of wave divergence for primary waves of follicular development in cycles which exhibited one or 2 major waves were Day 12.2 +/- 3.5 and Day 17.3 +/- 3.0, respectively. Divergence of secondary waves occurred in only one of the 3 cycles which exhibited 2 major follicular waves (Day 7). The mean (+/- s.d.) maximum diameters of the dominant follicle in the primary wave of oestrous cycles exhibiting one and 2 major waves were 39.0 +/- 3.9 mm and 34.7 +/- 2.5 mm, respectively. The mean (+/- s.d.) maximum diameter of the dominant follicle present in the secondary wave was 34.3 +/- 11.0 mm. The mean (+/- s.d.) lengths of the interovulatory intervals for cycles containing one and 2 major waves were 19.4 +/- 2.2 and 23.3 +/- 2.5 days, respectively. These data indicate that most Mangalarga mares show one major follicular wave during the oestrous cycle but a small percentage of mares show 2 major waves.

Smooth landscape solvent dynamics in electron transfer reactions

Solvent effects play a major role in controlling electron-transfer reactions. The solvent dynamics happens on a very high-dimensional surface, and this complex landscape is populated by a large number of minima. A critical problem is to understand the conditions under which the solvent dynamics can be represented by a single collective reaction coordinate. When this unidimensional representation is valid, one recovers the successful Marcus theory. In this study the approach used in a previous work [V. B. P. Leite and J. N. Onuchic; J. Phys. Chem. 100, 7680 (1996)] is extended to treat a more realistic solvent model, which includes energy correlation. The dynamics takes place in a smooth and well behaved landscape. The single shell of solvent molecules around a cavity is described by a two-dimensional system with periodic boundary conditions with nearest neighbor interaction. It is shown how the polarization-dependent effects can be inferred. The existence of phase transitions depends on a factor y proportional to the contribution from the two parameters of the model. For the present model, γ suggests the existence of weak kinetic phase transitions, which are used in the analysis of solvent effects in charge-transfer reactions. © 1999 American Institute of Physics.

Invariant conserved currents in gravity theories with local Lorentz and diffeomorphism symmetry

We discuss conservation laws for gravity theories invariant under general coordinate and local Lorentz transformations. We demonstrate the possibility to formulate these conservation laws in many covariant and noncovariant(ly looking) ways. An interesting mathematical fact underlies such a diversity: there is a certain ambiguity in a definition of the (Lorentz-) covariant generalization of the usual Lie derivative. Using this freedom, we develop a general approach to the construction of invariant conserved currents generated by an arbitrary vector field on the spacetime. This is done in any dimension, for any Lagrangian of the gravitational field and of a (minimally or nonminimally) coupled matter field. A development of the regularization via relocalization scheme is used to obtain finite conserved quantities for asymptotically nonflat solutions. We illustrate how our formalism works by some explicit examples. © 2006 The American Physical Society.