Organisers

• Tina Düren (Institute for Materials and Processes, University of Edinburgh)
• Caroline Mellot-Draznieks (CNRS/Royal Institution of Great Britain )
• Robert G. Bell (University College London)

Supports

 CECAM

Description

Over the last decade, metal-organic frameworks (MOFs) also known as coordination polymers have emerged as an important class of new materials which has attracted great interest. These materials are synthesised in a self-assembly process in which metal vertices are connected by organic linkers. Potential applications of MOFs include molecular magnetism, materials for adsorption applications (gas separation and gas storage, in particular hydrogen storage) and heterogeneous catalysis. Because of the predictability of the synthetic routes to MOFs and the nearly infinite number of variations possible, molecular modelling is an attractive tool for further studying the properties of these materials and screening new structures before they are synthesised. This will ultimately lead to developing a design strategy for MOFs with properties tailored towards specific applications by choosing the appropriate building blocks. So far, molecular modelling has been applied for example to the following areas:

• Structure predictions from individual building blocks
  
• Nucleation and growth of MOF crystals
  
• Ab initio predictions of vibrational frequencies, electronic and magnetical properties
  
• Investigating the stability of MOFs upon water uptake
  
• Hydrogen storage and how the interaction between hydrogen molecules and the framework can be optimised
  
• Prediction of adsorption equilibria and selectivities
  

The purpose of this workshop is to bring together the fledgling MOF modelling community for the first time and provide a forum for the discussion of the current state of the art of this rapidly evolving, highly interdisciplinary field. It will provide a platform for stock-taking of achievements so far, identifying and debating open questions, and pointing out new directions of research and collaboration. Through invited talks by experts outside the simulation community, we intend to raise awareness for the challenges faced in the “real” world (e.g. synthesis or industrial applications) and identify the challenges that can be addressed by computer simulations. At the same time, we would like to explore what the MOF simulation community can learn from communities in related areas such as crystal engineering, molecular crystals, and zeolite science.

Scientific Objectives

Possible questions we would like to address during the workshop:

• Structure predictions: Can the current structure prediction methods be extended to include reaction conditions?
  
• Predictions of properties: Can computer simulations aid in the prediction of stability?
  
• Dynamic MOFs: Do we have adequate simulation methods to describe phenomena in breathing MOFs or the gate opening effect?
  
• Adsorption applications: Can the building block approach be exploited to design MOFs tailored for specific applications? What approaches are available for efficiently screening large numbers of MOFs?
  
• Force field development: Are the currently available force fields adequate? Do we need different force fields for different applications?

References

[1] R.Q. Snurr, J.T. Hupp, S.T. Nguyen Prospects for Nanoporous Metal-Organic Materials in Advanced Separations Processes, AIChE Journal 50 1090-1095 ()

[2] U. Mueller, M. Schubert, F. Teich, H. Puetter, K. Schierle-Arndt, J. Pastre Metal-organic frameworks - prospective industrial applications, Journal Of Materials Chemistry 16 626-636 ()

[3] S. Kitagawa, R. Kitaura, S. Noro Functional porous coordination polymers, Angewandte Chemie-International Edition 43 2334-2375 ()

[4] J. L. C. Rowsell, O.M. Yaghi Metal-organic frameworks: a new class of porous materials, Microporous and Mesoporous Materials 73 3-14 ()

[5] , ()

[6] N. W Ockwig,. O. Delgado-Friedrichs, M. O'Keeffe, O. M.Yaghi Reticular chemistry: Occurrence and taxonomy of nets and grammar for the design of frameworks, Accounts of Chemical Research 38 176-182 ()

[7] I. A. Baburin, V. A. Blatov, L. Carlucci, G. Ciani, D. M. Proserpio Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part II. Analysis of the Inorganic Crystal Structure Database (ICSD), Journal of Solid State Chemistry 178 2452-2474 ()

[8] V. A. Blatov, L. Carlucci, G. Ciani, D. M. Proserpio Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part I. Analysis of the Cambridge structural database, Crystengcomm 6 378-395 ()

[9] J. A. Greathouse, M.D. Allendorf The interaction of water with MOF-5 simulated by molecular dynamics, Journal of the American Chemical Society 128 10678-10679 ()

[10] B. Civalleri, F. Napoli, Y. Noel, C. Roetti, R. Dovesi Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study, Crystengcomm 8 364-371 ()

[11] M. Mattesini, J. M. Soler, F. Yndurain Ab initio study of metal-organic framework-5 Zn4O(1,4-benzenedicarboxylate)(3): An assessment of mechanical and spectroscopic properties, Physical Review B 73 094111 ()

[12] F. M. Mulder, T. J. Dingemans, M. Wagemaker, M. G. J. Kearley Modelling of hydrogen adsorption in the metal organic framework MOF5, Chemical Physics 317 113-118 ()

[13] D. Kim, T. B. Lee, S. B. Choi, J.H. Yoon, J. Kim, S.H. Choi A density functional theory study of a series of functionalized metal-organic frameworks, Chemical Physics Letters 420 256-260 ()

[14] S. Bordiga, J. G. Vitillo, G. Ricchiardi, L. Regli, D. Cocina, A. Zecchina, B. Arstad, M. Bjorgen, J. Hafizovic, K. P. Lillerud Interaction of hydrogen with MOF-5, Journal of Physical Chemistry B 109 18237-18242 ()

[15] H. Frost, T. Düren, R. Q. Snurr Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal-Organic Frameworks, Journal of Physical Chemistry B 110 9565-9570 ()

[16] T. Sagara, J. Ortony, E. Ganz New isoreticular metal-organic framework materials for high hydrogen storage capacity, Journal of Chemical Physics 123 214707 ()

[17] G. Garberoglio, A.I. Skoulidas, J.K. Johnson Adsorption of gases in metal organic materials: Comparison of simulations and experiments, Journal of Physical Chemistry B 109 13094-13103 ()

[18] T. Düren, L. Sarkisov, O.M. Yaghi, R.Q. Snurr Design of new materials for methane storage, Langmuir 20 2683-2689 ()

[19] J.W. Jiang, S. I. Sandler Monte Carlo simulation for the adsorption and separation of linear and branched alkanes in IRMOF-1, Langmuir 22 5702-5707 ()

[20] Q. Y. Yang, C. L. Zhong Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal-organic frameworks, Journal of Physical Chemistry B 110 17776-17783 ()