Structure and energetics of water-silanol binding on the surface of silicate-1: Quantum chemical calculations
Article Abstract:
Quantum mechanical calculations are carried out to investigate the structural properties and the interaction between water molecules and silanol groups on the surface of silicate-1. The results show that the most stable conformation takes place when a water molecule forms two hydrogen bonds with two silanols, with only one silanol lying on the opening of the pore of the straight channel.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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A novel moller-plesset perturbation based potential for determining the structural and dynamical properties of methane in silicate-1: a molecular dynamics study
Article Abstract:
Using quantum chemical calculations at the second-order Moller-Plesset perturbation (MP2) level with the 6-31 G* basis set a silicate-1/methane potential function model was developed. Ab initio calculations were performed at ~150 methane configurations generated inside three silicate-1 segments.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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