| Title: | Numerical solution of the Polanyi-DR isotherm in linear driving force models |
| Address: | "Indoor Environment Department, Lawrence Berkeley National Laboratory, Berkeley, California, United States. dmlorenzetti@lbl.gov" |
| ISSN/ISBN: | 1520-5851 (Electronic) 0013-936X (Linking) |
| 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" |
| Keywords: | "Adsorption Air Pollutants/chemistry Algorithms *Models, Theoretical Molecular Dynamics Simulation;" |
| Notes: | "MedlineLorenzetti, David M Sohn, Michael D eng Research Support, U.S. Gov't, Non-P.H.S. 2011/10/01 Environ Sci Technol. 2011 Dec 1; 45(23):10091-5. doi: 10.1021/es202359j. Epub 2011 Oct 27" |
