INVESTIGADORES
RAMIREZ PASTOR Antonio Jose
artículos
Título:
Configurational entropy in k- mer adsorption.
Autor/es:
F. ROMÁ; A. J. RAMIREZ-PASTOR; J. L. RICCARDO
Revista:
LANGMUIR
Referencias:
Año: 2000 vol. 16 p. 9406 - 9409
ISSN:
0743-7463
Resumen:
The general basis for accurate calculations of k-mer lattice gases configurational entropy is presented.
The method relies on the definition of an artificial Hamiltonian from the system of interest. By Monte Carlo
calculation of mean total energy followed by thermodynamic integration from a reference state of the
artificial Hamiltonian, the entropy of a state of interest can be obtained for the physical system under
consideration. Entropy of interacting dimers (k)2) and linear trimers (k)3) on one- and two-dimensional
regular lattices are shown. The entropy of bended (L-shaped) trimers is investigated as well. Interesting
characteristics of the coverage and temperature dependence of entropy in these systems are displayed and
discussed.k-mer lattice gases configurational entropy is presented.
The method relies on the definition of an artificial Hamiltonian from the system of interest. By Monte Carlo
calculation of mean total energy followed by thermodynamic integration from a reference state of the
artificial Hamiltonian, the entropy of a state of interest can be obtained for the physical system under
consideration. Entropy of interacting dimers (k)2) and linear trimers (k)3) on one- and two-dimensional
regular lattices are shown. The entropy of bended (L-shaped) trimers is investigated as well. Interesting
characteristics of the coverage and temperature dependence of entropy in these systems are displayed and
discussed.k)2) and linear trimers (k)3) on one- and two-dimensional
regular lattices are shown. The entropy of bended (L-shaped) trimers is investigated as well. Interesting
characteristics of the coverage and temperature dependence of entropy in these systems are displayed and
discussed.