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Modelling of water adsorption by activated carbons : effects of microporous str...

Abdou Slasli; Miguel Ângelo da Silva Jorge; Fritz Stoeckli; Nigel Seaton

The 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 Seaton

The 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 Seaton

The 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 Seaton

In 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 Seaton

We 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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