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
mechanisms of adsorption and desorption of various gas molecules within a
material.
This chapter describes the basis of classical molecular simulation and expands on
the current state of the-art and challenges in the field. Firstly, main modeling
strategies for zeolites and guest gases are described followed by a brief description
of force fields and simulation methodology. A small section on the available codes to
perform molecular simulation in zeolite-gas systems is also included at the end of
the chapter.
2 Models
Roughly, one can consider molecular simulation as a set of methods that use force
fields and models to generate how a system evolves microscopically. These simulations can be analyzed, either afterward or on the fly, to extract properties and
behavior of the system simulated. The three main parts are (a) models, models for
zeolites and gases; (b) force fields, force fields to describe the interaction between
58
J. J. Gutiérrez-Sevillano and S. Calero
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
mechanisms of adsorption and desorption of various gas molecules within a
material.
This chapter describes the basis of classical molecular simulation and expands on
the current state of the-art and challenges in the field. Firstly, main modeling
strategies for zeolites and guest gases are described followed by a brief description
of force fields and simulation methodology. A small section on the available codes to
perform molecular simulation in zeolite-gas systems is also included at the end of
the chapter.
2 Models
Roughly, one can consider molecular simulation as a set of methods that use force
fields and models to generate how a system evolves microscopically. These simulations can be analyzed, either afterward or on the fly, to extract properties and
behavior of the system simulated. The three main parts are (a) models, models for
zeolites and gases; (b) force fields, force fields to describe the interaction between
58
J. J. Gutiérrez-Sevillano and S. Calero