4 documents found, page 1 of 1
Solubility of xenon in n-alkanes and cycloalkanes by computer simulation. Towar...
Martins, Luís F. G.; Carvalho, Alfredo J. P.; Morgado, Pedro; Filipe, Eduardo J. M.The solubility (Henry’s constant) of xenon in a series of n-alkanes (n-heptane, n-octane, n-nonane, ndodecane and n-hexadecane) and in two cycloalkanes (cyclopentane and cyclohexane) has been obtained by Monte Carlo computer simulations as a function of temperature, at a reference pressure of 100 kPa and compared with experimental results from literature. The n-alkanes and cycloalkanes were modelled with the un...
Influence of Ionic Liquids on the Aggregation and Pre-aggregation Phenomena of ...
Celia-Silva, Lucas G.; Martins, Rafaela N.; Carvalho, Alfredo J. P.; Ramalho, João P. P.; Morgado, Pedro; Filipe, Eduardo J. M.; Martins, Luís F. G.This work presents a systematic study of asphaltene pre-aggregation phenomena in the absence and in the presence of ionic liquids (ILs) from the family of 1-alkyl-3- methylimidazolium by molecular dynamics simulations. The effects of the alkyl chain length of the cation (studying ILs with alkyl chains between C4 and C10) and of the dimension of the anion (testing chloride and bromide) on the aggregation behavio...
Solubilities of oxygen and carbon dioxide in PDMS oils by computer simulation
Martins, Luís F. G.; Soldado, David; Beviano, Carla; Carvalho, Alfredo J. P.; Ramalho, João P. P.; Filipe, Eduardo J. M.Bioconversion reactions involving whole cells are usually characterized by low volumetric productivities in aqueous media, due to the low solubility of both the substrates and the reaction products in water. In order to overcome this problem, organic solvents have been used as substrate/product pools, including some environmentally friendly substances in view of their low volatility and toxicity [1]. Silicone o...
Diffusion coefficients of 2,2,2-trifluoroethanol/water mixtures
Pereira, Luís A. M.; Ramalho, João P. P.; Carvalho, Alfredo J. P.; Morgado, Pedro; Filipe, Eduardo J. M.; Martins, Luís F. G.Aqueous mixtures of 2,2,2-trifluoroethanol have received significant attention in the last years because their applications, such as working fluid in Rankine cycle thermal engines or as solvent in studies of protein stability (protein folding). From the fundamental point of view, fluoroalcohols have an amphyphile character, due to the simultaneous presence of a hydrophobic (and alkane-phobic) fluorinated surfac...