Editorial

This issue of PCCP contains a number of papers that were presented at a workshop entitled Computational aspects of building blocks, nucleation, and synthesis of porous materials, held in Lyon (France) between the 29th and 31st of August 2006. Almost 40 scientists from across Europe, the USA, China and Australia participated in this event held under the auspices of Centre Européen de Calcul Atomique et Moléculaire (CECAM). The meeting provided a timely forum to discuss the rapid increase in interest and advances over the past few years. The setting and format of the meeting at CECAM provided an excellent environment for extensive and open discussion that highlighted the many complementary results coming from different groups and areas. We strongly encourage those working in the computational and theoretical aspects of chemistry and physics to support the Centre by proposing future workshops.

Many new connections have been made and collaborations inspired between different groups and across different materials, and calls for the organisation of further meetings were heard: precisely the outcomes that such a meeting should have!

The work presented at the workshop spanned a number of different material types, with the focus on zeolites (and related materials) and metal-organic frameworks (MOFs). Zeolites have posed many challenges over the years in terms of understanding their formation, and the work presented demonstrated how numerous and novel approaches can be used to tackle both the nucleation and growth of such materials, making direct contact throughout with experiment, as exemplified here by the work of van Erp et al. (DOI: 10.1039/b614980d). Porous materials are extensively used for adsorption, catalysis, gas separation and storage, and thus the interest in the computational work allows the simulation of the structure and phase equilibria of fluid mixtures in porous materials, such as the work presented by Pellicane et al. (DOI: 10.1039/b614757g). For the relatively new class of MOFs, their potential exploitation, in particular for energy applications, provides an urgent impetus to develop strategies for modelling and predicting their behaviour to the same level of confidence that we now have for zeolite materials. The examples given here by Ramsahye and co-workers (DOI: 10.1039/b613378a) show the progress being made.

One of the plenary presentations at the meeting was given by O’Keeffe, who summarised his and co-workers’ work (DOI: 10.1039/b615006c) on describing the topologies of periodic structures that provide an insight into the mathematical simplicity by which many complex materials can be described. The beauty of these nets can only inspire us as chemists to find new routes to form such materials—both computationally and “for real”. Different approaches to new structures include the bottom-up search by Bromley et al. (DOI: 10.1039/b615455g), where silica building blocks are linked in new ways and energetic stability is evaluated. A systematic approach based in genetic algorithms has been developed by Woodley (DOI: 10.1039/b614972c) which, by using experimental observations related to pore characteristics as well as using secondary building units, allows the prediction of new micropore structures.

Of course, the work gathered here is only a subset of the field, but we hope it provides a timely summary of some of the progress being made in understanding the formation and properties of these complex and beautiful materials.

German Sastre (ITQ, Valencia) and

Dewi W. Lewis (UCL, London)

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