  Thermal batteries based on a reversible adsorption-desorption of a working
fluid rather than the conventional vapor compression is a promising alternative
to exploit waste thermal energy for heat reallocation. In this context, there
is an increasing interest to find novel porous solids able to adsorb a high
energy density of working fluid under low relative vapor pressure condition
combined with an easy ability of regeneration (desorption) at low temperature,
which are the major requirements for adsorption driven heat pumps and chillers.
The porous crystalline hybrid materials named Metal-Organic Frameworks (MOF)
represent a great source of inspiration for sorption based-applications owing
to their tunable chemical and topological features associated with a large
variability of pore sizes. Recently, we have designed a new MOF (named
MIL-160), isostructural do CAU-10, built from the assembly of corner sharing
aluminum chains octahedra AlO4(OH)2 with the 2,5-furandicarboxylic linker
substituting the pristine organic linker, 1,4-benzenedicarboxylate. This ligand
replacement strategy proved to enhance both the hydrophilicity of the MOF and
its amount of water adsorbed at low p-p0. This designed solid was synthesized
and its chemical stability/adsorption performances verified. Here, we have
extended this study by incorporating other polar heterocyclic linkers and a
comparative computational study of the water adsorption performances of these
novel structures has been performed. To that purpose, the cell and geometry
optimizations of all hypothetical frameworks were first performed at the
density functional theory level and their water adsorption isotherms were
further predicted by using force-field based Grand-Canonical Monte Carlo
simulations. This study reveals the ease tunable water affinity of MOF for the
desired application.
