Simulating the effect of the quadrupole moment on the adsorption of nitrogen in siliceous zeolites
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DOI: 10.1016/j.micromeso.2017.12.018
Abstract: Abstract Physical adsorption of an inert gas such as nitrogen or argon is commonly used to characterize zeolites and other porous materials. In high-resolution adsorption (adsorption in micropores), it has long been known that nitrogen… read more here.
Keywords: siliceous zeolites; quadrupole moment; moment; adsorption nitrogen ... See more keywords
Predicting partial atomic charges in siliceous zeolites
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DOI: 10.1016/j.micromeso.2018.10.028
Abstract: Abstract Partial atomic charge, which determines the magnitude of the Coulombic non-bonding interaction, represents a critical parameter in molecular mechanics simulations. Partial charges may also be used as a measure of physical properties of the… read more here.
Keywords: atomic charges; siliceous zeolites; partial atomic; partial charges ... See more keywords