PNNL

Abstract

Three case studies of environmentally 'green' interfaces are presented to demonstrate how mathematical models can be used to deconvolute data that are limited by experimental constraints. Such deconvolutions help to quantify the contributions from the various phenomena that contribute to the overall behavior, and enable the scientist to control and manipulate these phenomena, and thus to optimize the performance of the material or device. The three case studies all address green surfaces that are of importance for environmental quality or energy efficiency: (a) calcite growth and dissolution in water (important for the global carbon dioxide cycle), (b) fuel cell catalysts (important for the development of green power sources), and (c) pore shape engineering in mesoporous silicas (important as sorbents for environmental cleanup). Modeling techniques range from Monte Carlo to differential equations to simple algebra, and demonstrate the mutually beneficial interactions between experiment and modeling in the solution of a wide range of problems.