Ab initio protein folding simulations using atomic burials as informational intermediates between sequence and structure

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Extended states in disordered doped polyacetylene chains

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

MONTE-CARLO SIMULATION OF POLYAMPHOLYTE CHAINS

Polyampholyte copolymers containing both positive and negative monomers regularly dispersed along the chain were studied. The Monte Carlo method was used to simulate chains with charged monomers interacting by screened Coulomb potential. The neutral polyampholyte chains collapse due to the attractive electrostatic interactions. The nonneutral chains are in extended conformations due to the repulsive polyelectrolyte effects that dominate the attractive polyampholyte interactions. The results are in good agreement with experiment.

Application of Polysaccharide Hydrogels in Adsorption and Controlled-Extended Release of Fertilizers Processes

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

Origin of spin incommensurability in hole-doped S=1 Y2-xCaxBaNiO5 chains

Spin incommensurability (IC) has been recently experimentally discovered in the hole-doped Ni-oxide chain compound Y2-xCaxBaNiO5 [G. Xu et al., Science 289, 419 (2000)]. Here a two orbital model for this material is studied using computational techniques. Spin IC is observed in a wide range of densities and couplings. The phenomenon originates in antiferromagnetic correlations across holes dynamically generated to improve hole movement, as it occurs in the one-dimensional Hubbard model and in recent studies of the two-dimensional extended t-J model. The close proximity of ferromagnetic and phase-separated states in parameter space is also discussed.

Effect of Controlled Atmospheres with Low Oxygen Levels on Extended Storage of Guava Fruit (Psidium guajava L. 'Pedro Sato')

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

Numerical simulation of drop impact and jet buckling problems using the eXtended Pom-Pom model

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Numerical solution of the eXtended Pom-Pom model for viscoelastic free surface flows

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

Design of a simple detection cell with extended optical path length for capillary electrophoresis: Application to multiresidue pesticide analysis

Absorbance detection in capillary electrophoresis (CE), offers an excellent mass sensitivity, but poor concentration detection limits owing to very small injection volumes (normally I to 10 nL). This aspect can be a limiting factor in the applicability of CE/UV to detect species at trace levels, particularly pesticide residues. In the present work, the optical path length of an on-column detection cell was increased through a proper connection of the column (75 mu m i.d.) to a capillary detection cell of 180 mu m optical path length in order to improve detectability. It is shown that the cell with an extended optical path length results in a significant gain in terms of signal to noise ratio. The effect of the increase in the optical path length has been evaluated for six pesticides, namely, carbendazim, thiabendazole, imazalil, procymidone triadimefon, and prochloraz. The resulting optical enhancement of the detection cell provided detection limits of ca. 0.3 mu g/mL for the studied compounds, thus enabling the residue analysis by CE/UV.

Extended class of exact twistons and crystalline polyethylene

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

3-D reconstruction by extended depth-of-field in failure analysis - Case study II: Fractal analysis of interlaminar fracture in carbon/epoxy composites

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

Extended depth from focus reconstruction using NIH ImageJ plugins: Quality and resolution of elevation maps

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

MRT letter: Extended depth from focus reconstruction method for stretch zone measurement in 15-5PH steel

The stretch zone width (SZW) data for 15-5PH steel CTOD specimens fractured at -150 degrees C to + 23 degrees C temperature were measured based on focused images and 3D maps obtained by extended depth-of-field reconstruction from light microscopy (LM) image stacks. This LM-based method, with a larger lateral resolution, seems to be as effective for quantitative analysis of SZW as scanning electron microscopy (SEM) or confocal scanning laser microscopy (CSLM), permitting to clearly identify stretch zone boundaries. Despite the worst sharpness of focused images, a robust linear correlation was established to fracture toughness (KC) and SZW data for the 15-5PH steel tested specimens, measured at their center region. The method is an alternative to evaluate the boundaries of stretched zones, at a lower cost of implementation and training, since topographic data from elevation maps can be associated with reconstructed image, which summarizes the original contrast and brightness information. Finally, the extended depth-of-field method is presented here as a valuable tool for failure analysis, as a cheaper alternative to investigate rough surfaces or fracture, compared to scanning electron or confocal light microscopes. Microsc. Res. Tech. 75:11551158, 2012. (C) 2012 Wiley Periodicals, Inc.

3-D reconstruction by extended depth-of-field in failure analysis - Case study I: Qualitative fractographic investigation of fractured bolts in a partial valve

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

Transmission system expansion planning by an extended genetic algorithm

The paper presents an extended genetic algorithm for solving the optimal transmission network expansion planning problem. Two main improvements have been introduced in the genetic algorithm: (a) initial population obtained by conventional optimisation based methods; (b) mutation approach inspired in the simulated annealing technique, the proposed method is general in the sense that it does not assume any particular property of the problem being solved, such as linearity or convexity. Excellent performance is reported in the test results section of the paper for a difficult large-scale real-life problem: a substantial reduction in investment costs has been obtained with regard to previous solutions obtained via conventional optimisation methods and simulated annealing algorithms; statistical comparison procedures have been employed in benchmarking different versions of the genetic algorithm and simulated annealing methods.