Banca de QUALIFICAÇÃO: GLADSON DE SOUZA MACHADO

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE : GLADSON DE SOUZA MACHADO
DATA : 16/07/2018
HORA: 14:00
LOCAL: PPGQ
TÍTULO:

TRANSFER OF MASS OF HYDROXYL RADICALS IN ORGANIC AEROSOLS MODELS

PALAVRAS-CHAVES:

atmospheric pollution, molecular dynamics and diffusion coefficient

PÁGINAS: 23
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

Aerosols are atmospheric pollutants that can be counted in three air quality standards, established by the CONAMA Resolution nº3 / 1990, being: total suspended particles, smoke and inhalable particles. Studies indicate that these pollutants can lead to respiratory, allergic and cardiovascular diseases. In addition, aerosols exert great influence on the Earth's climate due to direct and indirect effects. Due to the impacts on both human health and climate change, the understanding of aerosol-related phenomena is of great relevance, however, there are still few studies in this area. The chemical removal of these pollutants necessarily follows heterogeneous kinetics, since the main atmospheric oxidants are in the gas phase. The kinetic mechanism, however, has not yet been defined following the Eley-Ridel or Langmuir-Hinshelwood model, ie it is not known whether the process is controlled by diffusion or reaction. To elucidate this question, it is necessary to understand the kinetic process independently of the mass transfer phenomenon. Published papers on aerosol oxidation either use less detailed mathematical modeling or use approximate values for the diffusion coefficient. Thus, the need to describe the phenomenon of mass transfer of oxidants from the gas phase to the condensed phase is evident. This project aims to study the mass transfer process of hydroxyl radical, one of the main atmospheric oxidants, at the interface and bulk of organic aerosol models, represented by n-pentane and n-octane. For this, calculations of equilibrium molecular dynamics will be performed. From the analysis of trajectories, obtained from long NVE simulations at 298 K and 1 atm and using the integrator Velocity Verlet, the Maxwell-Stefan diffusion coefficient will be calculated, which in the case of the present work, will be equal to the coefficients of Fick because the hydroxyl radical is in infinite dilution. It is expected to obtain diffusion coefficient values of the same order of magnitude of the water diffusion coefficient values in hydrocarbons.

MEMBROS DA BANCA:
Interno - 1115883 - ANTONIO MARQUES DA SILVA JUNIOR
Presidente - 1354432 - CLARISSA OLIVEIRA DA SILVA
Externo ao Programa - 2324368 - FILIPE ARANTES FURTADO