Computational Approaches to Zeolite-Based Adsorption Processes
Computational methods to calculate the properties of zeolites in gas adsorption and separation have proven to be a valuable complement to experimental work. Molecular simulation provides a molecular understanding of the mechanisms involved in the adsorpti
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Computational Approaches to Zeolite-Based Adsorption Processes Juan José Gutiérrez-Sevillano and Sofía Calero
Contents 1 Introduction 2 Models 2.1 Models for Adsorbents 2.2 Models for the Adsorbates 2.3 Models for Extra Framework Cations 3 Force Fields 4 Classical Simulation Methods and Theory 4.1 Monte Carlo 4.2 Molecular Dynamics 4.3 Adsorption Solution Theory 5 Codes 6 Conclusions References
Abstract Computational methods to calculate the properties of zeolites in gas adsorption and separation have proven to be a valuable complement to experimental work. Molecular simulation provides a molecular understanding of the mechanisms involved in the adsorption, desorption, and transport. The accuracy and reliability of the predictions depend on the models used for adsorbates and adsorbents, the force fields that describe the interaction, and the computational methods to calculate the properties. The selection of force fields and methods depends on the properties of the systems and on characteristics such as the flexibility of the framework, the J. J. Gutiérrez-Sevillano Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Sevilla, Spain S. Calero (*) Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Sevilla, Spain Department of Applied Physics, Eindhoven University of Technology, Eindhoven, The Netherlands e-mail: [email protected]
J. J. Gutiérrez-Sevillano and S. Calero
hydrophobicity/hydrophilicity of the zeolite, the chirality, the silicon atom substitutions, the nature and concentration of extra framework cations, the composition of the guest gases, the measured property, etc. In this chapter, a brief description of the state of the art of molecular simulation applied to porous materials is provided, as well as a discussion of current challenges in the field. Keywords Crystalline porous materials · IAST · Models · Molecular dynamics · Molecular simulation · Monte Carlo
1 Introduction During the last decade, molecular simulation has proven to be a powerful tool for the study of adsorption, diffusion, and separation processes with nanoporous materials, especially with zeolites [1–28]. The use of computational methods for computing properties of zeolites or gases in zeolites is well established. It is possible to accurately obtain quantitative values related to the characterization of zeolites such as pore volume, surface area, helium void fraction, or pore size distribution along with information on interactions of different gas molecules with zeolites. The adsorption and diffusion properties that can be computationally obtained are the heat of adsorption, Henry coefficient, adsorption isotherm, diffusion coefficient, saturation capacity, adsorption selectivity, and permselectivity. Besides reproducing experimental results, simulations can also predict properties to gain insights into the processes occurring inside the zeolite cages. Molecular simulation is a complement to experimental work, providing a molecular-level understanding of the interaction mechan
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