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Keywords:

  • porous media;
  • computational fluid dynamics;
  • reaction kinetics;
  • diffusion (mass transfer, heat transfer)

A general-purpose multiphase and multicomponent computer model was developed for simulation of the spread, evaporation, and chemical reaction of sessile droplet(s) in porous substrates. In the model, chemical reactions were allowed in or between any of the liquid, gas, or solid phases present. The species mass and momentum conservation equations were solved on a finite difference mesh representing the domain. These equations were marched in time using the Runge–Kutta fourth-order method. The model's function was studied via simulation of experiments, both those performed by the authors and found in the literature. These simulations demonstrated a quantitative match to the time history of product evolution and a similar spread of liquid reactants. The model may be particularly beneficial for predicting the extent of contamination and the possible threat outcomes of those chemical agents that are harmful when introduced into the environment. © 2014 American Institute of Chemical Engineers AIChE J, 60: 2557–2565, 2014