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

Thumbnail Image
Date
2009-07-01
Authors
Liu, Da-Jiang
Chen, Hung-Ting
Lin, Victor
Evans, James
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Evans, James
Professor
Research Projects
Organizational Units
Organizational Unit
Organizational Unit
Physics and Astronomy
Physics and astronomy are basic natural sciences which attempt to describe and provide an understanding of both our world and our universe. Physics serves as the underpinning of many different disciplines including the other natural sciences and technological areas.
Organizational Unit
Mathematics
Welcome to the exciting world of mathematics at Iowa State University. From cracking codes to modeling the spread of diseases, our program offers something for everyone. With a wide range of courses and research opportunities, you will have the chance to delve deep into the world of mathematics and discover your own unique talents and interests. Whether you dream of working for a top tech company, teaching at a prestigious university, or pursuing cutting-edge research, join us and discover the limitless potential of mathematics at Iowa State University!
Organizational Unit
Journal Issue
Is Version Of
Versions
Series
Department
Ames National LaboratoryPhysics and AstronomyMathematicsChemistry
Abstract

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.

Comments

This article is from Physical Review E 80 (2009): 011801, doi: 10.1103/PhysRevE.80.011801. Posted with permission.

Description
Keywords
Citation
DOI
Copyright
Thu Jan 01 00:00:00 UTC 2009
Collections