Molecular simulation study on adsorption of methanol/water mixtures in mesoporous silicas modified pore surface silylation

Naoki Aoyama, Tsukasa Yoshihara, Shin ichi Furukawa, Tomoshige Nitta, Hideaki Takahashi, Masayoshi Nakano

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

Two types of molecular simulation techniques have been utilized to investigate adsorption of methanol/water mixtures in a mesoporous silica with a hydrophobic pore surface: the NVT-ensemble Molecular Dynamics method with the melt-quench algorithm for modeling a fully-silylated mesoporous silica and the μVT-ensemble Orientaional-Biased Monte Carlo method for calculating adsorption isotherms. Adsorption isotherms of methanol and water at 333 K are calculated for an equi-relative-pressure mixture (each component has the same relative pressure which is defined as the ratio of the partial pressure to the saturation pressure of the pure gas) together with pure gases. In the case of the pure gas, water hardly adsorb even at elevated pressures, while the adsorption isotherm for methanol shows the condensable adsorption. On the other hand, in the case of the mixture, water molecules are substantially adsorbed along with methanol molecules, showing an isotherm representing the condensation mechanism. In addition, it is found that the separation factor of methanol to water is the highest in the case of monolayer adsorption from a liquid mixture.

Original languageEnglish
Pages (from-to)212-216
Number of pages5
JournalFluid Phase Equilibria
Volume257
Issue number2
DOIs
Publication statusPublished - 2007 Aug 25
Externally publishedYes

Keywords

  • Adsorption
  • Mesoporous silica
  • Methanol
  • Molecular simulation
  • Water

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Molecular simulation study on adsorption of methanol/water mixtures in mesoporous silicas modified pore surface silylation'. Together they form a unique fingerprint.

Cite this