Simulating the properties of small pore silica zeolites using interatomic potentials

摘要: Despite the sustained use of forcefield methodologies to study SiO2 polymorphs few reviews on subject are available in literature. The present is an attempt help fill this gap, focusing classical forcefields used reproduce and predict properties pure silica zeolites (or zeosils) such as cell parameters, SiO distance especially pore size. Instead exhaustive we have focused application where diffusion hydrocarbons makes important zeolites. A particular area interest small zeosils containing 8-rings largest window, which industrially interesting for their ability perform kinetic separations mixtures C3 hydrocarbon molecules whose dimensions similar characteristics. set been selected from literature analyze accuracy transferability when predicting structural, mechanical dynamical performance at selective hydrocarbons.