Tag: book

Book chapter: Computational Chemistry Experiment Possibilities

Authors: Bartłomiej M. Szyja and Danny Vanpoucke
Book: Zeolites and Metal-Organic Frameworks, (2018)
Chapter Ch 9, p 235-264
Title Computational Chemistry Experiment Possibilities
ISBN: 978-94-629-8556-8
export: bibtex
pdf: <Amsterdam University Press>


Zeolites and Metal-Organic Frameworks (the hard-copy)


Thanks to a rapid increase in the computational power of modern CPUs, computational methods have become a standard tool for the investigation of physico-chemical phenomena in many areas of chemistry and technology. The area of porous frameworks, such as zeolites, metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs), is not different. Computer simulations make it possible, not only to verify the results of the experiments, but even to predict previously inexistent materials that will present the desired experimental properties. Furthermore, computational research of materials provides the tools necessary to obtain fundamental insight into details that are often not accessible to physical experiments.

The methodology used in these simulations is quite specific because of the special character of the materials themselves. However, within the field of porous frameworks, density functional theory (DFT) and force fields (FF)
are the main actors. These methods form the basis of most computational studies, since they allow the evaluation of the potential energy surface (PES) of the system.


Newsflash: here

Newsflash: Book-chapter on MOFs and Zeolites en route to bookstores near you.

It is almost a year ago that I wrote a book-chapter, together with Bartek Szyja, on MOFs and Zeolites. Coming March 2018, the book will be available through University press. It is interesting to note that in a 13 chapter book, ours was the only chapter dealing with the computational study and simulation of these materials…so there is a lot more that can be done by those who are interested and have the patience to perform these delicate and often difficult but extremely rewarding studies. From my time as a MOF researcher I have learned two important things:

  1. Any kind of interesting/extreme/silly physics you can imagine will be present in some MOFs. In this regard, the current state of the MOF/COF field is still in its infancy as most experimental work focuses on  simple applications such as catalysis and gas storage, for which other materials may be better suited. These porous materials may be theoretically interesting for direct industrial application, but the synthesis cost generally will be a bottleneck. Instead, looking toward the fundamental physics applications: Low dimensional magnetism, low dimensional conduction, spin-filters, multiferroics, electron-phonon interactions, interactions between spin and mechanical properties,…. MOFs are a true playground for the theoretician.
  2. MOFs are very hard to simulate correctly, so be wary of all (published) results that come computationally cheap and easy. Although the unit-cell of any MOF is huge, with regard to standard solid state materials, the electron interactions are also quite long range, so the first Brillouin zone needs very accurate sampling (something often neglected). Also spin-configurations can have a huge influence, especially in systems with a rather flat potential energy surface.

In the book-chapter, we discuss some basic techniques used in the computational study of MOFs, COFs, and Zeolites, which will be of interest to researchers starting in the field. We discuss molecular dynamics and Monte Carlo, as well as Density Functional Theory and all its benefits and limitations.