Re: dissociated quartz SiO2 groups in surface

From: Eduardo (
Date: Tue Dec 14 2010 - 11:01:13 CST

Title: The Dissociated Amorphous Silica Surface: Model Development
and Evaluation
Author(s): Hassanali AA, Zhang H, Knight C, et al.Source: JOURNAL OF
Issue: Sp. Iss. 3285 Pages: 3456-3471

Title: Model for the water-amorphous silica interface: The
undissociated surface
Author(s): Hassanali AA, Singer SJSource: JOURNAL OF PHYSICAL
CHEMISTRY B Volume: 111 Issue: 38 Pages: 11181-11193

On Dec 14, 2010, at 5:39 AM, wrote:

> 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

Eduardo Roberto Cruz Chu

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