Percolation and cluster Monte Carlo dynamics for spin models

A general scheme for devising efficient cluster dynamics proposed in a previous paper [Phys. Rev. Lett. 72, 1541 (1994)] is extensively discussed. In particular, the strong connection among equilibrium properties of clusters and dynamic properties as the correlation time for magnetization is emphasized. The general scheme is applied to a number of frustrated spin models and the results discussed.

Static structure and dynamics of the liquid Li-Na and Li-Mg alloys

We present calculations for the static structure and ordering properties of two lithium-based s-p bonded liquid alloys, Li-Na and Li-Mg. Our theoretical approach is based on the neutral pseudoatom method to derive the interatomic pair potentials, and on the modified-hypernetted-chain theory of liquids to obtain the liquid static structure, leading to a whole combination that is free of adjustable parameters. The study is complemented by performing molecular dynamics simulations which, besides checking the theoretical static structural results, also allow a calculation of some dynamical properties. The obtained results are compared with the available experimental data.

Relaxation dynamics in suspensions of ferromagnetic particles

We have studied the relaxation dynamics of a dilute assembly of ferromagnetic particles in suspension. A formalism based on the Smoluchowski equation, describing the evolution of the probability density for the directions of the magnetic moment and of the axis of easy magnetization of the particles, has been developed. We compute the rotational viscosity from a Green-Kubo formula and give an expression for the relaxation time of the particles which comes from the dynamic equations of the correlation functions. Concerning the relaxation time for the particles, our results agree quite well with experiments performed on different samples of ferromagnetic particles for which the magnetic energy, associated with the interaction between the magnetic moments and the external field, or the energy of anisotropy plays a dominant role.

A Qualitative Exploration of the Psychological Contents and Dynamics of Momentum in Sport

While studies on triggers and outcomes of Psychological Momentum (PM) exist, little is known about the dynamics by which PM emerges and develops over time. Based on video-assisted recalls of PM experiences in table tennis and swimming competitions, this research qualitatively explored the triggering processes, contents, and the development of PM over time. PM was found to be triggered by mechanisms of dissonance, consonance, or fear of not winning. During the PM experience, participants reported a variety of perceptions, affects and emotions, cognitions, and behaviors, and PM was found to develop through processes of amplification that sometimes ended with a reduction of efforts when the victory or defeat was perceived as certain. These findings are discussed in light of theories on self-regulation and reactance-helplessness. From a practical standpoint, achievement goal-based strategies are suggested, since mastery-approach goals were found to be endorsed to maintain positive PM and overcome negative PM

Noise and dynamics of self-organized critical phenomena

Different microscopic models exhibiting self-organized criticality are studied numerically and analytically. Numerical simulations are performed to compute critical exponents, mainly the dynamical exponent, and to check universality classes. We find that various models lead to the same exponent, but this universality class is sensitive to disorder. From the dynamic microscopic rules we obtain continuum equations with different sources of noise, which we call internal and external. Different correlations of the noise give rise to different critical behavior. A model for external noise is proposed that makes the upper critical dimensionality equal to 4 and leads to the possible existence of a phase transition above d=4. Limitations of the approach of these models by a simple nonlinear equation are discussed.

EFFECTS OF COMPACTION DUE TO MACHINERY TRAFFIC ON SOIL PORE CONFIGURATION

Soil compaction has been recognized as a severe problem in mechanized agriculture and has an influence on many soil properties and processes. Yet, there are few studies on the long-term effects of soil compaction, and the development of soil compaction has been shown through a limited number of soil parameters. The objectives of this study were to evaluate the persistence of soil compaction effects (three traffic treatments: T0, without traffic; T3, three tractor passes; and T5, five tractor passes) on pore system configuration, through static and dynamic determinations; and to determine changes in soil pore orientation due to soil compaction through measurement of hydraulic conductivity of saturated soil in samples taken vertically and horizontally. Traffic led to persistent changes in all the dynamic indicators studied (saturated hydraulic conductivity, K0; effective macro- and mesoporosity, εma and εme), with significantly lower values of K0, εma, and εme in the T5 treatment. The static indicators of bulk density (BD), derived total porosity (TP), and total macroporosity (θma) did not vary significantly among the treatments. This means that machine traffic did not produce persistent changes on these variables after two years. However, the orientation of the soil pore system was modified by traffic. Even in T0, there were greater changes in K0 measured in the samples taken vertically than horizontally, which was more related to the presence of vertical biopores, and to isotropy of K0 in the treatments with machine traffic. Overall, the results showed that dynamic indicators are more sensitive to the effects of compaction and that, in the future, static indicators should not be used as compaction indicators without being complemented by dynamic indicators.

Molecular dynamics study of the longitudinal modes in disparate-mass binaryliquid mixtures.

A series of molecular dynamics simulations of simple liquid binary mixtures of soft spheres with disparate-mass particles were carried out to investigate the origin of the marked differences between the dynamic structure factors of some liquid binary mixtures such as the Li0.7Mg0.3 and Li0.8Pb0.2 alloys. It is shown that the facility for observing peaks associated with fast-propagating modes in the partial Li-Li dynamic structure factor of Li0.8Pb0.2 should be mainly attributed to the structure of this alloy, which is characterized by an incipient ABAB ordering as found in molten salts. The longitudinal dispersion relations at intermediate wave vectors obtained from the longitudinal current spectra are very similar for the two alloys and reflect the existence of both fast-and slow-propagating modes of kinetic character associated with light and heavy particles, respectively. The influence of the hardness of the repulsive potential cores as well as the composition of the mixture on the longitudinal collective modes is also discussed.

Invaded cluster dynamics for frustrated models

The invaded cluster (IC) dynamics introduced by Machta et al. [Phys. Rev. Lett. 75, 2792 (1995)] is extended to the fully frustrated Ising model on a square lattice. The properties of the dynamics that exhibits numerical evidence of self-organized criticality are studied. The fluctuations in the IC dynamics are shown to be intrinsic of the algorithm and the fluctuation-dissipation theorem is no longer valid. The relaxation time is found to be very short and does not present a critical size dependence.

Changes in the Structure of a Nigerian Soil under Different Land Management Practices

Quantification of soil physical quality (SPQ) and pore size distribution (PSD) can assist understanding of how changes in land management practices influence dynamics of soil structure, and this understanding could greatly improve the predictability of soil physical behavior and crop yield. The objectives of this study were to measure the SPQ index under two different land management practices (the continuous arable cropping system and natural bush fallow system), and contrast the effects of these practices on the structure of PSD using soil water retention data. Soil water retention curves obtained from a pressure chamber were fitted to van Genuchten’s equation, setting m (= 1-1/n). Although values for soil bulk density were high, soils under the continuous arable cropping system had good SPQ, and maintained the capacity to support root development. However, soils under the natural bush fallow system had a worse structure than the continuous arable system, with restrictions in available water capacity. These two management systems had different PSDs. Results showed the inferiority of the natural bush fallow system with no traffic restriction (which is the common practice) in relation to the continuous arable cropping system in regard to physical quality and structure.

Self and cross-velocity correlation functions and diffusion coefficients in liquids: a molecular dynamics study of binary mixtures of soft spheres

Molecular dynamics simulation is applied to the study of the diffusion properties in binary liquid mixtures made up of soft-sphere particles with different sizes and masses. Self- and distinct velocity correlation functions and related diffusion coefficients have been calculated. Special attention has been paid to the dynamic cross correlations which have been computed through recently introduced relative mean molecular velocity correlation functions which are independent on the reference frame. The differences between the distinct velocity correlations and diffusion coefficients in different reference frames (mass-fixed, number-fixed, and solvent-fixed) are discussed.

Dynamics of driven three-dimensional thin films: from hdrophilic to superhydrophobic substrates

We study the forced displacement of a thin film of fluid in contact with vertical and inclined substrates of different wetting properties, that range from hydrophilic to hydrophobic, using the lattice-Boltzmann method. We study the stability and pattern formation of the contact line in the hydrophilic and superhydrophobic regimes, which correspond to wedge-shaped and nose-shaped fronts, respectively. We find that contact lines are considerably more stable for hydrophilic substrates and small inclination angles. The qualitative behavior of the front in the linear regime remains independent of the wetting properties of the substrate as a single dispersion relation describes the stability of both wedges and noses. Nonlinear patterns show a clear dependence on wetting properties and substrate inclination angle. The effect is quantified in terms of the pattern growth rate, which vanishes for the sawtooth pattern and is finite for the finger pattern. Sawtooth shaped patterns are observed for hydrophilic substrates and low inclination angles, while finger-shaped patterns arise for hydrophobic substrates and large inclination angles. Finger dynamics show a transient in which neighboring fingers interact, followed by a steady state where each finger grows independently.

Understanding and modulating the competitive surface-adsorption of proteins through coarse-grained molecular dynamics simulations

It is now well accepted that cellular responses to materials in a biological medium reflect greatly the adsorbed biomolecular layer, rather than the material itself. Here, we study by molecular dynamics simulations the competitive protein adsorption on a surface (Vroman effect), i.e. the non-monotonic behavior of the amount of protein adsorbed on a surface in contact with plasma as functions of contact time and plasma concentration. We find a complex behavior, with regimes during which small and large proteins are not necessarily competing between them, but are both competing with others in solution ("cooperative" adsorption). We show how the Vroman effect can be understood, controlled and inverted.

From Empirical Bayes to Full Bayes: Methods for Analyzubg Traffic Safey Data, October 25, 2004

Traffic safety engineers are among the early adopters of Bayesian statistical tools for analyzing crash data. As in many other areas of application, empirical Bayes methods were their first choice, perhaps because they represent an intuitively appealing, yet relatively easy to implement alternative to purely classical approaches. With the enormous progress in numerical methods made in recent years and with the availability of free, easy to use software that permits implementing a fully Bayesian approach, however, there is now ample justification to progress towards fully Bayesian analyses of crash data. The fully Bayesian approach, in particular as implemented via multi-level hierarchical models, has many advantages over the empirical Bayes approach. In a full Bayesian analysis, prior information and all available data are seamlessly integrated into posterior distributions on which practitioners can base their inferences. All uncertainties are thus accounted for in the analyses and there is no need to pre-process data to obtain Safety Performance Functions and other such prior estimates of the effect of covariates on the outcome of interest. In this light, fully Bayesian methods may well be less costly to implement and may result in safety estimates with more realistic standard errors. In this manuscript, we present the full Bayesian approach to analyzing traffic safety data and focus on highlighting the differences between the empirical Bayes and the full Bayes approaches. We use an illustrative example to discuss a step-by-step Bayesian analysis of the data and to show some of the types of inferences that are possible within the full Bayesian framework.

Evolutionary dynamics of molecular markers during local adaptation: a case study in Drosophila subobscura

Background: Natural selection and genetic drift are major forces responsible for temporal genetic changes in populations. Furthermore, these evolutionary forces may interact with each other. Here we study the impact of an ongoing adaptive process at the molecular genetic level by analyzing the temporal genetic changes throughout 40 generations of adaptation to a common laboratory environment. Specifically, genetic variability, population differentiation and demographic structure were compared in two replicated groups of Drosophila subobscura populations recently sampled from different wild sources. Results: We found evidence for a decline in genetic variability through time, along with an increase in genetic differentiation between all populations studied. The observed decline in genetic variability was higher during the first 14 generations of laboratory adaptation. The two groups of replicated populations showed overall similarity in variability patterns. Our results also revealed changing demographic structure of the populations during laboratory evolution, with lower effective population sizes in the early phase of the adaptive process. One of the ten microsatellites analyzed showed a clearly distinct temporal pattern of allele frequency change, suggesting the occurrence of positive selection affecting the region around that particular locus. Conclusion: Genetic drift was responsible for most of the divergence and loss of variability between and within replicates, with most changes occurring during the first generations of laboratory adaptation. We also found evidence suggesting a selective sweep, despite the low number of molecular markers analyzed. Overall, there was a similarity of evolutionary dynamics at the molecular level in our laboratory populations, despite distinct genetic backgrounds and some differences in phenotypic evolution.