Heptane adsorption in silicalite-1: Molecular dynamics simulation

Kirkwood–Buff Integrals for Finite Volumes

“…This so-called small subsystem approach was used by us in earlier work. − Although correct in the thermodynamic limit, it has severe disadvantages compared to eqs and : (1) the connection to PCFs is lost, and therefore the connections to quantities that intimately depend of PCFs (e.g., pressure tensor) as well as theoretical approaches that rely on knowledge of PCFs are also lost; (2) finite-size corrections as eq cannot be applied, so the range where linear scaling of fluctuations with 1/ R is observed is limited (and is sometimes not easy to detect), and the final result still depends on the system size; (3) statistics are significantly worse as local particle number fluctuations can behave as telegraph signals. However, it is important to indicate that, contrary to the present approach, the fluctuation method is also well adapted to nonisotropic systems, which has been clearly documented for adsorbed phases in all-silica MFI-type zeolites. , …”

New Generation of Zeolite Materials for Environmental Applications.

“…This structure is of particular interest for several environmental applications such as the removal and/or remediation of anions in water 37 and VOCs in air. [38][39][40][41][42][43][44] ZSM-5 and Silicalite-1 are two zeolites with MFI structure that differ on the silicon to aluminum molar ratio of the microporous framework. The latter is a pure silica form whereas zeolite ZSM-5 is an aluminosilicate with Si/Al molar ratios that can vary between 10 and 500.…”

“…Conventional synthesis of MFI-type zeolites generally lead to the formation of crystals whose size are of the order of several microns and which is characterized by a porous network formed by the interconnection of straight quasi circular channels (5.4 Å × 5.6 Å) with sinusoidal elliptical channels (5.1 Å × 5.4 Å). This structure is of particular interest for several environmental applications such as the removal and/or remediation of anions in water and VOCs in air. − ZSM-5 and Silicalite-1 are two zeolites with MFI structure that differ on the silicon to aluminum molar ratio of the microporous framework. The latter is a pure silica form whereas zeolite ZSM-5 is an aluminosilicate with Si/Al molar ratios that can vary between 10 and 500.…”

Synthesis of purely silica MFI-type nanosheets for molecular decontamination

“…The latter structure is of particular interest for several environmental applications such as the removal and/or remediation of anions in water 5 and VOC. [6][7][8][9][10][11] Depending on the silicon to aluminum molar ratio of the microporous framework, ZSM-5 and silicalite-1 are two zeolites presenting the MFI structure. The latter is the pure silica form whereas zeolite ZSM-5 is an aluminosilicate with Si/Al molar ratios that can vary between 10 and 500.…”