Samenvatting
This chapter provides an overview of current developments in simulation techniques to analyze the adsorption behavior of molecules in metal-organic frameworks. Recent models and simulation methods are described, and the chapter contains several examples that show the appealing contribution of molecular modeling to unravel the complex molecular mechanisms involved in adsorption processes.
| Originele taal-2 | Engels |
|---|---|
| Titel | Comprehensive Inorganic Chemistry II (Second Edition) |
| Subtitel | From Elements to Applications |
| Uitgeverij | Elsevier Ireland Ltd |
| Pagina's | 989-1006 |
| Aantal pagina's | 18 |
| Volume | 9 |
| ISBN van geprinte versie | 9780080965291 |
| DOI's | |
| Status | Gepubliceerd - aug. 2013 |
| Extern gepubliceerd | Ja |
Financiering
This chapter compiles the currently most widely used models and methods in molecular simulations of adsorption in MOFs. The incredible amount of recent literature cited in the chapter unambiguously indicates that this is a fast-growing field. This chapter demonstrates that molecular simulation studies in MOFs are already accurate enough to reproduce a vast amount of experimental results. MC simulations can fairly accurately predict Henry coefficients, energies and entropies of adsorption, the siting of molecules within the pores, SSAs, pore volumes, and adsorption isotherms. However, the usefulness of molecular simulations goes beyond merely reproducing experimentally established results. Molecular simulations have been envisioned as the ultimate tool to identify new structures for adsorption applications and to guide the design of new materials, but development of efficient methods and potentials are essential to reach this goal. Much progress is been made in the search for fast and efficient methods, but the development of good, transferable force fields and accurate models for flexible structures remains a formidable challenge. Sofia Calero received her PhD in Chemistry in 2000 from the University Complutense of Madrid, Spain. From 2001 to 2003, she was a postdoctoral researcher as a Marie Curie Fellow in the Chemical Engineering Department of the University of Amsterdam, in the Netherlands. In 2005, she received the Spanish Royal Society of Chemistry Young Researchers Award and the Marie Curie Excellence Award for her work on the development of computational approaches for molecular processes in novel multifunctional nanomaterials. In 2009, she became professor and group leader of the RASPA group at the University Pablo de Olavide in Seville, Spain ( http://www.upo.es/raspa ). With about 70 publications, she has made contributions to research on molecular simulations in nanoporous materials used as catalysts and/or adsorbents. In 2011, she was awarded an ERC Starting Grant for her project on computational approaches for the design of more efficient materials for technological applications.