Organisers

• German Sastre (Instituto de Tecnologia Quimica, UPV-CSIC)
• Dewi W. Lewis (Department of Chemistry, University College London)

Supports

 CECAM

Description

New porous solid materials are being synthesised with applications such as selective adsorbents, catalysts, devices, ...



Modelling these processes has attracted recently a considerable interest, and a few examples are:


a) Studies of building blocks. The identification of the primary
and secondary building units, their connectivity and the
topology of nets provides an understanding of the
possible structures available, their structural features
and how changes can affect their stability.

b) Nucleation and growth. The first stages of aggregation relate
to the chemical reactivity of monomers under specific and
tunable conditions which can modify the kinetics. Modelling
these processes allows to calculate the activation energies
and to characterise the transition states.

c) Structure directing agents. Different organic and/or inorganic
charged or neutral species can be introduced in the synthesis
to orient and direct the synthesis towards specific products.
The computational studies aid in determining the role played
by the different directing agents and to identify new species
with potential use towards increasingly selective synthesis.

d) Molecular sieves. Porous materials have recently seen enlarged
their range of porosity and chemical structure with the recent
introduction of metal organic frameworks, fluorinated alumino
and gallophosphates, low density germanates, porous
chalcogenides, hybrid organic-inorganic frameworks, new
zeolite derivatives such as halo-zeotypes, lithosilicates,
organic-substituted zeolites,(such as methylene- and
amine-substituted zeolites) and new zeolite structures.

All these new materials as well as silica based mesoporous
materials conform a rich variety which offer new challenges
for computational chemistry studies.