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• W2002993863 abstract "Here we present a systematical investigation on the effect of high-level layer selection in our own N-layered integrated molecular orbital + molecular mechanics (ONIOM) method. We used the adsorption of Na + in the M7 site of ZSM-5 as an instructive example. We embedded n tetrahedral sites (nT= 7, 19, 22, 33) for high-level layer into a low-level layer represented by 75T (denoted as nT@75T). Our calculations showed that 7T@75T behaved poorly in both structure optimization and interaction energy calculation. Hence only including the first coordination circle of the ion (i.e. 7T), as commonly used in literature, is not sufficiently good. However, for n ≥ 19, both structure optimization and interaction energy calculation by ONIOM are in good agreement with the full 75T model calculation. Such a reliable ONIOM calculation needs only 1/10 to 1/5 computational time for each self-consistent field (SCF) iteration as compared to the full 75T model calculation, highlighting its pivotal role in zeolite simulation." @default.
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• W2002993863 date "2010-01-01" @default.
• W2002993863 modified "2023-09-26" @default.
• W2002993863 title "EFFECT OF HIGH-LEVEL LAYER SELECTION IN ONIOM ON Na+ ADSORPTION IN ZSM-5 ZEOLITE" @default.
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• W2002993863 doi "https://doi.org/10.1142/s021963361000558x" @default.
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