Premium
Effect of Temperature and Solvent on Dispersion of Layered Platelets Studied by Monte Carlo Simulation
Author(s) -
Pandey Ras B.,
Farmer Barry L.
Publication year - 2008
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200700076
Subject(s) - monte carlo method , solvent , dispersion (optics) , exfoliation joint , intercalation (chemistry) , molecular dynamics , materials science , chemistry , chemical physics , computational chemistry , nanotechnology , graphene , organic chemistry , physics , optics , statistics , mathematics
The effects of solvent and temperature on the exfoliation of layered platelets are studied by a Monte Carlo simulation on a cubic lattice. A platelet is modeled by a square sheet consisting of nodes tethered together by fluctuating bonds and the solvent by a set of particles. The interaction strength between sheets and the solvent describes the solvent quality. Density profiles of the sheet and solvent particles and their dynamics are studied. We find that the platelets are held together by attractive interactions between sheets and particles via their interstitial intercalation and disperse (exfoliate) easily with weakly attractive to repulsive interactions. The dispersion is enhanced on increasing the temperature.