Impact of potential models on adsorption of linear molecules on carbon black

In this paper, we investigate the effects of potential models on the description of equilibria of linear molecules (ethylene and ethane) adsorption on graphitized thermal carbon black. GCMC simulation is used as a tool to give adsorption isotherms, isosteric heat of adsorption and the microscopic configurations of these molecules. At the heart of the GCMC are the potential models, describing fluid-fluid interaction and solid-fluid interaction. Here we studied the two potential models recently proposed in the literature, the UA-TraPPE and AUA4. Their impact in the description of adsorption behavior of pure components will be discussed. Mixtures of these components with nitrogen and argon are also studied. Nitrogen is modeled a two-site plus discrete charges while argon as a spherical particle. GCMC simulation is also used for generating simulation mixture isotherms. It is found that co-operation between species occurs when the surface is fractionally covered while competition is important when surface is fully loaded

Composição química da solução de solo sob diferentes coberturas vegetais e análise de carbono orgânico solúvel no deflúvio de pequenos cursos de água Chemical composition of soil solution under different land cover and soluble organic carbon in water from small creeks

O cultivo intensivo pode alterar a composição química da solução do solo, favorecendo a perda de solutos. Dessa forma, poderia mudar a composição química dos cursos de água. Foi realizado um estudo na fazenda da EPAMIG em Oratórios, Minas Gerais, de junho de 1996 a maio de 1997, para avaliar o efeito do manejo do solo na composição química da solução do solo, considerando as condições climáticas. O carbono orgânico solúvel também foi determinado na solução do solo e no deflúvio de pequenos cursos de água. Foram realizadas extrações mensais da solução do solo sob diferentes coberturas vegetais, nas camadas de 0-20, 20-40 e 40-100 cm de profundidade. A extração da solução do solo foi feita por centrifugação, a uma força centrífuga relativa correspondente a 900 g. Em acréscimo, foram feitas coletas semanais de deflúvio de quatro pequenos cursos de água com uso variado de suas respectivas áreas de drenagem. Foi observada uma ligeira elevação na concentração de íons em solução com o início do período chuvoso, sendo esse fato mais acentuado para o carbono orgânico solúvel na solução do solo e no deflúvio. A adubação mineral promoveu o deslocamento de íons trocáveis, em profundidade. A lixiviação foi favorecida, principalmente, no solo sem cobertura vegetal. A movimentação de carbono orgânico solúvel foi maior no solo sob pastagem, apesar do menor teor na solução do solo, em comparação aos outros solos. No curso de água drenado em área de pastagem, também foi encontrada a maior concentração de carbono orgânico solúvel.<br>Intensive land use can change the chemical composition of the soil solution and cause solute losses. Thus, it can alter the chemical composition of water courses. A study was carried out in a farm of EPAMIG in Oratorios, state of Minas Gerais, Brazil, from June 1996 to May 1997, to evaluate the effect of soil management on the chemical composition of soil solution, taking climatic conditions into consideration. Soluble organic carbon was also determined in the soil solution and in water streams of small watersheds. Soil solution was extracted monthly from soils under different land uses from three layers: 0 to 20, 20 to 40 and 40 to 100 cm. The soil solution was extracted by centrifugation, at a relative centrifuge force of 900 g. Additionally, water samples were collected from four creeks draining out of watersheds under different land uses. A slight increase in the ion concentration was observed in the soil solution in the beginning of the wet season. The changes were pronounced for the soluble organic carbon in the soil solution and water streams. Soil fertilization promoted the displacement of exchangeable ions to the soil solution down through the soil profile. The highest soil leaching was found for the bare soil. The soluble organic carbon movement across the soil profile was higher under pasture, even though its concentration was the lowest compared to the other land uses. The highest soil organic carbon was observed in water of a creek draining out of a pasture watershed