Agent-based modeling – Proof of concept application to membrane separation and hydrogen storage in a MOF

McCarthy, Rachael; Achenie, Luke E.K.

doi:10.1016/j.compchemeng.2017.03.004

Cited by 5 publications

(1 citation statement)

References 27 publications

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“…Herring and Eden 16 presented an evolutionary algorithm approach to the molecular design of biomolecules that incorporates datadriven modeling methods. McCarthy and Achenie 17 proposed an agent-based modeling (AMB) framework and successfully applied it to gas separation in an inorganic−organic membrane and hydrogen capture in a metal−organic framework (MOF). These developments also point to the requirement of a suitable library of databases containing a wide range of information that can be employed, developing not only more accurate models but also provide models where none are available, thereby increasing the range of chemical product design problems that can be solved.…”

Section: Introductionmentioning

confidence: 99%

A Versatile Modeling Framework for Integrated Chemical Product Design

Chai

Zhang

et al. 2020

Ind. Eng. Chem. Res.

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Chemical products can be classified as single species, mixtures and/or blends, formulated and/or functional products, and chemicals-based devices. Each product class is represented by a suite of models representing different subclasses depending on the product function and/or application. In this work, a versatile modeling framework consisting of a collection of submodels (molecular structure, property, process, costing, pricing, economic, quality, sustainability, environmental, and performance) is presented. Each submodel has different versions, e.g., models with different complexity for a specific property and/or function. Also, together with an associated database and a model generation subsystem, new models can be created through data regression and machine-learning-based modeling. Subsequently, problem analysis and solution strategies are highlighted for different types of chemical product design problems, including single-species product (CAMD), blended product design (CAMbD-1), and single-phase formulated product design (CAMbD-2). Decomposing the product design problems into different subproblems and for each problem type, the models and an appropriate solution approach are applied to find feasible/promising products. The developed modeling framework has been incorporated into a chemical product design software tool, ProCAPD, along with an extended database and a library of product design templates. The application of ProCAPD, together with the versatile modeling framework, is highlighted through several case studies.

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Section: Introductionmentioning

confidence: 99%