Atomistic simulations of water and organic templates occluded during the synthesis of zeolites

The amount and location of water trapped during the synthesis of pure silica ITH zeolite has been carefully predicted by atomistic simulations with the employment of a new forcefield. The presented forcefield can be used to model accurately the structural and thermodynamic behavior of water in (Si, Al) zeolites, and the presence of ions (organic cations and fluoride anions) can be included in the system. Finally, the heats of formation of silica polymorphs are reproduced with more accuracy than with previous forcefields, which makes this new forcefield very appropriate to model aspects related to the stability of zeolites.