Numerical Solution of the Polanyi-DR Isotherm in Linear Driving Force Models

TitleNumerical Solution of the Polanyi-DR Isotherm in Linear Driving Force Models
Publication TypeJournal Article
Year of Publication2011
AuthorsDavid M Lorenzetti, Michael D Sohn
JournalEnvironmental Science & Technology
Volume45
Issue23
Pagination10091 - 10095
Date Published09/2011
ISSN0013-936X
Abstract

The Polanyi-Dubinin-Radushkevich isotherm has proven useful for modeling the adsorption of volatile organic compounds on microporous materials such as activated carbon. When embedded in a larger dynamic simulation—e.g., of whole-building pollutant transport—it is important to solve the sorption relations as quickly as possible. This work compares numerical methods for solving the Polanyi-DR model, in cases where transport to the surface is assumed linear in the bulk-to-surface concentration differences. We focus on developing numerically stable algorithms that converge across a wide range of inputs, including zero concentrations, where the isotherm is undefined. We identify several methods, including a modified Newton-Raphson search, that solve the system 3-4 times faster than simple bisection. Finally, we present a rule of thumb for identifying when boundary-layer diffusion limits the transport rate enough to justify reducing the model complexity.

DOI10.1021/es202359j
Short TitleEnviron. Sci. Technol.