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.
BT - Environmental Science & Technology DA - 09/2011 DO - 10.1021/es202359j IS - 23 LA - eng N2 -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.
PY - 2011 SP - 10091 EP - 10095 ST - Environ. Sci. Technol. T2 - Environmental Science & Technology TI - Numerical Solution of the Polanyi-DR Isotherm in Linear Driving Force Models VL - 45 SN - 0013-936X ER -