Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites
Article Abstract:
The simulations results presented in the study reveal that the united atom (UA) force field of Debbeldam and co-workers developed for MFI-type zeolites is applicable to other pure silica zeolites, such as FER-, MWW-, MTW-, CFI-, and LTA-type zeolites. Results show that this UA force field is a general force field applicable to most pure silica zeolites that might find wide applications in the petrochemical industry.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Adsorption of nitrogen and oxygen in the zeolites LiA and LiX investigated by (super 6) Li and (super 7) Li MAS NMR spectroscopy
Article Abstract:
The dehydrated zeolites LiX-1.0, LiX-1.25, LiA, and LiA-1.15 in a vacuum and in the presence of oxygen and nitrogen gases by (super 7) Li and (super 6) Li MAS NMR spectroscopy are studied. The differences in nitrogen adsorption capacity of LiX and LiA is directly related to the accessibility of Li cations in each material is determined from the NMR spectra.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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A study was made to prove that H atom in a unit cell of the Li2NH crystal shows remarkably strong quantum behavior, leading to the delocalization of H over six octahedral sites around each N by mapping out potential energy surfaces from density functional theory (DFT) and solving a protonic Schrodinger equation. The study proves that since the Li-N-H compounds are considered promising candidates for H-storage, understanding of these fundamental properties would be useful toward improving the performance of the material.
Article Abstract:
A study on mutual diffusion coefficients from molecular dynamics simulation of two different binary mixtures confined to zeolite NaY is computed. The study revealed that the under certain circumstances mixtures can exhibit large distinct diffusivity as large as self-diffusivity.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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