Encontrados 7 documentos, a visualizar página 1 de 1
Evaluation of the lipophilic properties of opiolds, amphetamine-like drugs, and...
Rubin Gulaboski; Natália Cordeiro; Nuno Milhazes; Jorge Garrido; Fernanda Borges; Miguel Ângelo da Silva Jorge; Carlos Manuel de Melo PereiraFor the first time, the partition coefficients of the ionized forms of several opioids, amphetamine-like drugs, and their metabolites were determined by studying their ionic transfer process across the bare interface water/organic solvent. The ionic partition coefficients of the monocationic forms of 12 compounds heroin, 6-monoacetylmorphine (6-MAM), morphine, acetylcodeine, codeine, dihydrocodeine, methampheta...
Modeling spontaneous formation of precursor nanoparticles in clear-solution zeo...
Miguel Ângelo da Silva Jorge; Scott Auerbach; Peter MonsonWe present a lattice model describing the formation of silica nanoparticles in the early stages of the clear-solution templated synthesis of silicalite-1 zeolite. Silica condensation/hydrolysis is modeled by a nearest-neighbor attraction, while the electrostatics are represented by an orientation-dependent, short-range interaction. Using this simplified model, we show excellent qualitative agreement with publis...
Modelling of water adsorption by activated carbons : effects of microporous str...
Abdou Slasli; Miguel Ângelo da Silva Jorge; Fritz Stoeckli; Nigel SeatonThe present paper examines the adsorption of water by microporous carbons containing various amounts of surface oxygen and a smaller proportion of basic centres. The modelling of water adsorption for 293 and 310 K, using variable pore size distributions (PSD), confirms that the overall type IV isotherm is the sum of a type I isotherm associated with the specific interactions, and a type V isotherm reflecting th...
Water adsorption by activated carbons in relation to their microporous structure
Abdou Slasli; Miguel Ângelo da Silva Jorge; Fritz Stoeckli; Nigel SeatonThe present paper examines the adsorption of water by microporous carbons in the absence of specific interactions. The modelling of water adsorption for 293 and 310 K, using variable pore size distributions (PSD), shows that the type V isotherms follow the Dubinin-Astakhov (DA) equation and fulfill the requirement for temperature invariance. Furthermore, the parameters of the DA equation can be related in a sim...
Predicting adsorption of water/organic mixtures using molecular simulation
Miguel Ângelo da Silva Jorge; Nigel SeatonThe use of Monte Carlo simulation to predict the adsorption of mixtures of polar and nonpolar species on activated carbon was investigated using water and ethane on BPL carbon as a prototype system. The structure of the adsorbent was modeled by an array of slit-shaped pores, characterized by a pore-size distribution. The chemical heterogeneity of the carbon was taken into account by including oxygen-containing ...
Molecular simulation of phase coexistence in adsorption in porous solids
Miguel Ângelo da Silva Jorge; Nigel SeatonIn this work a recently proposed method, the gauge-cell Gibbs ensemble Monte Carlo, is extended to deal with polar substances. The behaviour of water, a hydrogen bonding, weakly adsorbing fluid, is compared with that of methane, a strongly adsorbing, non-polar fluid, in the vicinity of the phase transition. The mechanisms of condensation for the two species are seen to be significantly different in nature. A sy...
Long-Range interactions in Monte Carlo simulation of confined water
Miguel Ângelo da Silva Jorge; Nigel SeatonWe investigate methods for the treatment of long-range interactions in the context of grand canonical Monte Carlo (GCMC) simulations of water adsorption in slit-shaped activated carbon pores. Several approaches, ranging from the simple minimum image convention to the more complex two-dimensional Ewald summations, are implemented and compared with respect to accuracy and speed of computation. The performance of ...
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