(414h) A Flexible Model Fidelity for Simulating Vapor Sorption and Diffusion in Porous Media

In recent years, increased model complexity of vapor sorption and diffusion in porous media has required the corresponding computational and experimental expenses in model development and parameter calibration. For a limited resource, the model complexity is often compromised using a low-fidelity model that may or may not represent the sorption and diffusion system. A question has been raised regarding the appropriate fidelity level of the computational model, which is able to approximate the system state of interest with an acceptable level of accuracy for a given computational expense. Then, the model fidelity can be managed rationally according to the resource and modeling objective. Although the tradeoff between model fidelity and computational cost is always made qualitatively and arguably by modelers, it is necessary to develop a theoretical foundation for modelers to quantitatively achieve optimal model fidelity.

Figure 1: Types of sorption isotherms described by Brunauer et al. (1940)^[1] reflect physical processes of Henry's absorption, Langmuir adsorption, and pooling sorption. Experimental data are adopted from Sun et al. (2015)^[2]. Note that the linear function (Henry's absorption defined as Type 0, blue line) is also classified as an isotherm (van der Wel and Adan, 1999^[3]).

This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

References:

¹ Brunauer, S., Deming, L.S., Deming, W.E., Teller, E., J. Am. Chem. Soc., 62(7), (1940) 1723--1732.

² Sun, Y., Harley, S.J., Glascoe, E.A., ChemPhysChem 16 (2015) 3072.

³ van der Wel, G.K., Adan, O.C.G., Prog. Org. Coat., 37, (1999) 1--14.

1 IM release number: LLNL-ABS-771854