Agent-based modeling - Proof of concept application to membrane separation and hydrogen storage in a MOF
Authored by Rachael McCarthy, Luke E K Achenie
Date Published: 2017
DOI: 10.1016/j.compchemeng.2017.03.004
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Mathematical description
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Abstract
Modeling techniques such as molecular dynamics are often complicated and
computationally expensive. This paper discusses agent-based modeling
(ABM) as an alternative modeling approach that allows for any level of
modeling complexity at a reasonable computational effort. The ABM
framework is generally applicable for modeling complex systems. More
specifically, ABM makes it possible to impose simple behaviors on
individual agents which interact to produce an overall complex system
behavior, thus facilitating the modeling of complex systems. To
demonstrate the feasibility of ABM, we apply the approach to two
problems: gas separation in an inorganic-organic membrane and hydrogen
capture in a Metal-Organic Framework (MOF). The data collected from the
models is consistent with experimental data suggesting that ABM is an
effective modeling tool. (C) 2017 Elsevier Ltd. All rights reserved.
Tags
Simulation
Agent-based modeling
Molecular dynamics
Carbon-dioxide
Metal-organic framework
Membrane
Separation
Metal-organic frameworks
Silica membranes
Gas
separation
Adsorption
Permeation