Predicting adsorption of water/organic mixtures using molecular simulation

• Tipo: Artigo em Revista Científica Internacional
• Data: 2003

Autores

Miguel Jorge (Autor) FEUP; Nigel A. Seaton (Autor) Outra

Revista

Título: AICHE Journal

Vol. 49 Nº 8

Páginas: 2059-2070

ISSN: 0001-1541

Editora: Wiley-Blackwell

Indexação

ISI Web of Science

Scopus

COMPENDEX

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia química

CORDIS: Ciências Físicas > Química > Química molecular

Outras Informações

DOI: 10.1002/aic.690490815

Abstract (EN): 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 sites on the surface of the pores. The pore-size distribution was obtained from pure-ethane adsorption on the same carbon sample, while the concentration and distribution of surface sites were determined by analyzing pure-water adsorption. Model predictions agree well with experimental multicomponent data.

Idioma: Inglês

Tipo (Avaliação Docente): Científica