Configurational probabilities for monomers, dimers and trimers in fluids.
Phys Chem Chem Phys
; 10(38): 5840-7, 2008 Oct 14.
Article
em En
| MEDLINE
| ID: mdl-18818836
ABSTRACT
A new analytical approach is proposed to model aggregation of molecules with isotropic, nearest-neighbor, attractive interactions. By treating the clustering process as a chain reaction, equations with the exact high temperature limit are derived by evaluating the occupation probabilities of nearest neighbors based on the Ono-Kondo approach for a hexagonal lattice to calculate the configurational probabilities of i-mers (i = 1, 2, 3). Equilibrium constants for dimers and trimers are calculated based on the configurational probability data. The proposed model agrees well with Monte Carlo simulations at medium and high temperatures. At low temperatures, the model can be improved by considering the full set of site densities in the first shell of a central trimer. Approximate analytical solutions derived from exact calculations of the grand partition function for monomer adsorption on a 4 x N hexagonal lattice with cylindrical boundary conditions also are presented.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Modelos Químicos
Tipo de estudo:
Health_economic_evaluation
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2008
Tipo de documento:
Article
País de afiliação:
Estados Unidos