On the hydrogen bonding between N-methylformamide and acetone and tetrahydrofuran

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Monte Carlo simulation of water-tetrahydrofuran mixtures

Monte Carlo simulations of water-tetrahydrofuran (THF) mixtures were performed in the isothermal-isobaric ensemble (NPT) at T = 298 K and p = 1 atm. The interaction energy was calculated using the TIP4P model for water and a five-site united atom representation for the THF molecule. The potential energy surfaces for water-THF interactions were obtained by using combining rules and the original potential functions used for pure liquids. Theoretical values obtained for the average interaction energy as a function of concentration are in good agreement with available experimental data. Results from the partitioning of the total interaction energy into water-water, water-THF and THF-THF contributions are presented. These results are useful to distinguish between the quantitative contributions of these molecular interactions to the energetic behavior of the water-THF mixing process. The radial distribution functions for HW-OTHF and OW-OTHF site-site interactions show the salient features of hydrogen-bonded liquids. Comparison of the average number of water-water complexes interacting through hydrogen bonding in water-THF and water-methanol mixtures shows an enhancement of the water-water coordination number in a THF rich environment. © 1995.

Controlling the formation of ionic-liquid-based aqueous biphasic systems by changing the hydrogen-bonding ability of polyethylene glycol end groups

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

Estudo da dinâmica de solvatação de peptídeos por QM/MM

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

The feasibility of using wind energy for rural populations lacking electric power in Brazil

In the wake of current global image involving environmental impacts, the use of wind power has had a remarkable growth in recent years as a technique for generating electricity. In fact, it is a source featuring strong dissemination of technology which provides decrease in costs and a greater access to low-income electricity. PROINFA (Incentive Program for Alternative Energy Sources) promotes a greater diffusion of new technologies for power generation, in particular wind-produced. Due to such a scenario on the exploitation of such energy source, current analysis discusses strategies for the development of domestic wind technology and the implications for electricity-lacking rural areas. Analysis shows a similar behavior between rural populations lacking electricity and the amount of potential energy available in the region. It is expected that this assay will contribute towards the establishment of public policies for wind-energy parks on rural farms in the North and Northeast regions of Brazil.