Tailoring Thermal Transport Property of Graphene through Oxygen Functionalization

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Estudo da Estrutura da Proteína SH do Vírus Sincicial Respiratório Humano: análise funcional da estrutura pentamérica por ferramentas de bioinformática

Pós-graduação em Biofísica Molecular - IBILCE

The 2',4'-dihydroxychalcone could be explored to develop new inhibitors against the glycerol-3-phosphate dehydrogenase from Leishmania species

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

Multi-Agent Simulation of Urban Social Dynamics for Spatial Load Forecasting

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Statistics and kinetics of single-molecule electron transfer dynamics in complex environments: A simulation model study

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

Stochastic simulation of time-series models combined with geostatistics to predict water-table scenarios in a Guarani Aquifer System outcrop area, Brazil

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

On the interaction of bovine serum albumin with ionic surfactants: Temperature induced EPR changes of a maleimide nitroxide reflect local protein dynamics and probe solvent accessibility

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A continuously differentiable upwinding scheme for the simulation of fluid flow problems

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

Assessment of a high-order finite difference upwind scheme for the simulation of convection-diffusion problems

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

Numerical simulation of magnetic field enhanced plasma immersion ion implantation

The behavior of plasma and sheath characteristics under the action of an applied magnetic field is important in many applications including plasma probes and material processing. Plasma immersion ion implantation (PIII) has been developed as a fast and efficient surface modification technique of complex shaped three-dimensional objects. The PIII process relies on the acceleration of ions across a high-voltage plasma sheath that develops around the target. Recent studies have shown that the sheath dynamics is significantly affected by an external magnetic field. In this work we describe a two-dimensional computer simulation of magnetic field enhanced plasma immersion implantation system. Negative bias voltage is applied to a cylindrical target located on the axis of a grounded cylindrical vacuum chamber filled with uniform nitrogen plasma. An axial magnetic field is created by a solenoid installed inside the cylindrical target. The computer code employs the Monte Carlo method for collision of electrons and neutrals in the plasma and a particle-in-cell (PIC) algorithm for simulating the movement of charged particles in the electromagnetic field. Secondary electron emission from the target subjected to ion bombardment is also included. It is found that a high-density plasma region is formed around the cylindrical target due to the intense background gas ionization by the magnetized electrons drifting in the crossed ExB fields. An increase of implantation current density in front of high density plasma region is observed. (C) 2007 Elsevier B.V. All rights reserved.

Numeric simulation of pollutant dispersion by a control-volume based on finite element method

The dispersion of pollutants in the environment is an issue of great interest as it directly affects air quality, mainly in large cities. Experimental and numerical tools have been used to predict the behavior of pollutant species dispersion in the atmosphere. A software has been developed based on the control-volume based on the finite element method in order to obtain two-dimensional simulations of Navier-Stokes equations and heat or mass transportation in regions with obstacles, varying position of the pollutant source. Numeric results of some applications were obtained and, whenever possible, compared with literature results showing satisfactory accordance. Copyright (C) 2010 John Wiley & Sons, Ltd.

Dynamics of the deconfinement transition of quarks and gluons in a finite volume

We employ finite elements methods for the approximation of solutions of the Ginzburg-Landau equations describing the deconfinement transition in quantum chromodynamics. These methods seem appropriate for situations where the deconfining transition occurs over a finite volume as in relativistic heavy ion collisions. where in addition expansion of the system and flow of matter are important. Simulation results employing finite elements are presented for a Ginzburg-Landau equation based on a model free energy describing the deconfining transition in pure gauge SU(2) theory. Results for finite and infinite system are compared. (C) 2009 Elsevier B.V. All rights reserved.

Coordinate and time-dependent diffusion dynamics in protein folding

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Dynamics of bright matter-wave solitons in a Bose-Einstein condensate with inhomogeneous scattering length

We investigate dynamical effects of a bright soliton in Bose-Einstein condensed (BEC) systems with local and smooth space variations of the two-body atomic scattering length. It includes a discussion about the possible observation of a new type of standing nonlinear atomic matter wave in cigar-type traps. A rich dynamics is observed in the interaction between the soliton and an inhomogeneity. By considering an analytical time-dependent variational approach and also full numerical simulation of one-dimensional and three-dimensional Gross-Pitaevskii equations, we study processes such as trapping, reflection and transmission of the bright matter soliton due to the impurity. We also derive conditions for the collapse of the bright solitary wave, considering a quasi-one-dimensional BEC with attractive local inhomogeneity.

Nonequilibrium dynamics of quantum fields

The nonequilibrium effective equation of motion for a scalar background field in a thermal bath is studied numerically. This equation emerges from a microscopic quantum field theory derivation and it is suitable to a Langevin simulation on the lattice. Results for both the symmetric and broken phases are presented.