Tightened Lieb-Oxford Bound for Systems of Fixed Particle Number

The Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a nonempirical tightening of that bound in both universal and electron number-dependent form. The test functional is PBE. Regarding both atomization energies (slightly worsened) and bond lengths (slightly improved), we find the PBE functional to be remarkably insensitive to the value of the Lieb-Oxford bound. This both rationalizes the use of the original Lieb-Oxford constant in PBE and suggests that enhancement factors more sensitive to sharpened constraints await discovery.

On the development of summer thunderstorms in the city of Sao Paulo: Mean meteorological characteristics and pollution effect

This study investigates how the summer thunderstorms developed over the city of Sao Paulo and if the pollution might affect its development or characteristics during the austral summer (December-January-February-March, DJFM months). A total of 605 days from December 1999 to March 2004 was separated as 241 thunderstorms days (TDs) and 364 non-thunderstorm days (NTDs). The analyses are performed by using hourly measurements of air temperature (T), web-bulb temperature (Tw), surface atmospheric pressure (P), wind velocity and direction, rainfall and thunder and lightning observations collected at the Meteorological Station of the University of Sao Paulo in conjunction with aerosol measurements obtained by AERONET (Aerosol Robotic Network), and the NCEP-DOE (National Centers for Environmental Prediction Department of Energy) reanalysis and radiosondes. The wind diurnal cycle shows that for TDs the morning flow is from the northwest rotating to the southeast after 16: 00 local time (LT) and it remains from the east until the night. For the NTDs, the wind is well characterized by the sea-breeze circulation that in the morning has the wind blowing from the northeast and in the afternoon from the southeast. The TDs show that the air temperature diurnal cycle presents higher amplitude and the maximum temperature of the day is 3.2 degrees C higher than in NTDs. Another important factor found is the difference between moisture that is higher during TDs. In terms of precipitation, the TDs represent 40% of total of days analyzed and those days are responsible for more than 60% of the total rain accumulation during the summer, for instance 50% of the TDs had more than 15.5mm day(-1) while the NTDs had 4 mm day(-1). Moreover, the rainfall distribution shows that TDs have higher rainfall rate intensities and an afternoon precipitation maximum; while in the NTDs there isn`t a defined precipitation diurnal cycle. The wind and temperature fields from NCEP reanalysis concur with the local weather station and radiosonde observations. The NCEP composites show that TDs are controlled by synoptic circulation characterized by a pre-frontal situation, with a baroclinic zone situated at southern part of Sao Paulo. In terms of pollution, this study employed the AERONET data to obtain the main aerosol characteristics in the atmospheric column for both TDs and NTDs. The particle size distribution and particle volume size distribution have similar concentrations for both TDs and NTDs and present a similar fine and coarse mode mean radius. In respect to the atmospheric loading, the aerosol optical depth (AOD) at different frequencies presented closed mean values for both TDs and NTDs that were statistically significant at 95% level. The spectral dependency of those values in conjunction with the Angstrom parameter reveal the higher concentration of the fine mode particles that are more likely to be hygroscopic and from urban areas. In summary, no significant aerosol effect could be found on the development of summer thunderstorms, suggesting the strong synoptic control by the baroclinic forcing for deep convective development. (C) 2010 Published by Elsevier B. V.

Effect of sonication on the particle size of montmorillonite clays

This paper reports on the effect of sonication on SAz-1 and SWy-1 montmorillonite suspensions. Changes in the size of the particles of these materials and modifications of their properties have been investigated. The variation of the particle size has been analyzed by DLS (dynamic light scattering). In all cases the clay particles show a bimodal distribution. Sonication resulted in a decrease of the larger modal diameter, as well as a reduction of its volume percentage. Simultaneously, the proportion of the smallest particles increases. After 60 min of sonication, SAz-1 presented a very broad particle size distribution with a modal diameter of 283 nm. On the other hand, the SWy-1 sonicated for 60 min presents a bimodal distribution of particles at 140 and 454 nm. Changes in the properties of the clay suspensions due to sonication were evaluated spectroscopically from dye-clay interactions, using Methylene Blue. The acidic sites present in the interlamellar region, which are responsible for dye protonation, disappeared after sonication of the clay. The changes in the size of the scattering particles and the lack of acidic sites after sonication suggest that sonication induces delamination of the clay particles. (c) 2008 Elsevier Inc. All rights reserved.

The impact of smoke from forest fires on the spectral dispersion of cloud droplet size distributions in the Amazonian region

In this paper, the main microphysical characteristics of clouds developing in polluted and clean conditions in the biomass-burning season of the Amazon region are examined, with special attention to the spectral dispersion of the cloud droplet size distribution and its potential impact on climate modeling applications. The dispersion effect has been shown to alter the climate cooling predicted by the so-called Twomey effect. In biomass-burning polluted conditions, high concentrations of low dispersed cloud droplets are found. Clean conditions revealed an opposite situation. The liquid water content (0.43 +/- 0.19 g m(-3)) is shown to be uncorrelated with the cloud drop number concentration, while the effective radius is found to be very much correlated with the relative dispersion of the size distribution (R(2) = 0.81). The results suggest that an increase in cloud condensation nuclei concentration from biomass-burning aerosols may lead to an additional effect caused by a decrease in relative dispersion. Since the dry season in the Amazonian region is vapor limiting, the dispersion effect of cloud droplet size distributions could be substantially larger than in other polluted regions.

A new scale-invariant ratio and finite-size scaling for the stochastic susceptible-infected-recovered model

The critical behavior of the stochastic susceptible-infected-recovered model on a square lattice is obtained by numerical simulations and finite-size scaling. The order parameter as well as the distribution in the number of recovered individuals is determined as a function of the infection rate for several values of the system size. The analysis around criticality is obtained by exploring the close relationship between the present model and standard percolation theory. The quantity UP, equal to the ratio U between the second moment and the squared first moment of the size distribution multiplied by the order parameter P, is shown to have, for a square system, a universal value 1.0167(1) that is the same for site and bond percolation, confirming further that the SIR model is also in the percolation class.