Monte Carlo simulations of the adsorption of chainlike molecules on two-dimensional heterogeneous surfaces

Vladimir F. Cabral, Charlles R A Abreu, Marcelo Castier, Frederico W. Tavares

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

In this work, the Monte Carlo method of molecular simulation for a grand canonical ensemble (μ, M, and T specified) was used to simulate pure component and binary mixture adsorption of chainlike molecules in homogeneous and heterogeneous surfaces. The generated simulation data were used for the evaluation of an isotherm model. The simulations and the theoretical isotherm are based on the lattice gas model. Each surface site can be occupied by only one molecular segment. The adsorbed segments only interact with their contacting neighbors, through a characteristic potential contact energy. The studied isotherm model was adequate for describing adsorption in homogeneous solids, mainly for mixtures with low interaction energy.

Original languageEnglish
Pages (from-to)1429-1438
Number of pages10
JournalLangmuir
Volume19
Issue number4
DOIs
Publication statusPublished - 18 Feb 2003
Externally publishedYes

Fingerprint

Adsorption
Isotherms
isotherms
Monte Carlo Method
Molecules
adsorption
molecules
contact potentials
simulation
Gases
data simulation
Binary mixtures
binary mixtures
Monte Carlo method
Monte Carlo methods
energy
evaluation
gases
Monte Carlo simulation
interactions

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Cite this

Monte Carlo simulations of the adsorption of chainlike molecules on two-dimensional heterogeneous surfaces. / Cabral, Vladimir F.; Abreu, Charlles R A; Castier, Marcelo; Tavares, Frederico W.

In: Langmuir, Vol. 19, No. 4, 18.02.2003, p. 1429-1438.

Research output: Contribution to journalArticle

Cabral, Vladimir F. ; Abreu, Charlles R A ; Castier, Marcelo ; Tavares, Frederico W. / Monte Carlo simulations of the adsorption of chainlike molecules on two-dimensional heterogeneous surfaces. In: Langmuir. 2003 ; Vol. 19, No. 4. pp. 1429-1438.
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