Statistical mechanical modeling of catalytic polymerization within surface-functionalized mesoporous materials | Zendy

DaJiang Liu | Zendy; HungTing Chen | Zendy; Victor S.Y. Lin | Zendy; J. W. Evans | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Statistical mechanical modeling of catalytic polymerization within surface-functionalized mesoporous materials

Author(s) -

DaJiang Liu,

HungTing Chen,

Victor S.Y. Lin,

J. W. Evans

Publication year - 2009

Publication title -

physical review e

Language(s) - English

Resource type - Journals

eISSN - 1550-2376

pISSN - 1539-3755

DOI - 10.1103/physreve.80.011801

Subject(s) - polymer , materials science , polymerization , monte carlo method , kinetic monte carlo , mesoporous material , monomer , diffusion , lattice (music) , chemical physics , statistical physics , catalysis , thermodynamics , composite material , chemistry , physics , mathematics , statistics , biochemistry , acoustics

A discrete lattice model is developed to describe diffusion-mediated polymerization occurring within mesopores, where reaction is enhanced at catalytic sites distributed within the interior of the pores. Diffusive transport of monomers and polymers is one-dimensional, diffusion coefficients for the latter decreasing with polymer length. Kinetic Monte Carlo simulation is utilized to analyze model behavior focusing on a "clogging" regime, where the amount of polymer within the pores grows. We characterize the evolution of the overall and mean length of polymers, the mean number of polymers, as well as the polymer spatial and length distributions.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research