dissociated quartz SiO2 groups in surface

From: christos.lamprakis_at_dcb.unibe.ch
Date: Tue Dec 14 2010 - 05:39:59 CST

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Dear all,

I am trying to construct a quartz SiO2 surface for simulations. I have
seen some publications which use fully hydroxylated surfaces or H
terminated quartz. Moreover, the paper from Lopes et al. for silica ff
compatible with CHARMM is widely used for this purpose. The case is,
that depending on pH and ionic strength there are also some
dissociated Si-O- groups which I would like to have in my surface.
My question is, if somebody knows any study where I can find
parameters for this species or any suggestion about this.

Kind regards,
Christos Lamprakis
PhD student

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