I'm looking for available software for molecular-level modeling of Clay minerals (chemical and physical modeling). Your responses will be highly appreciated.
this is not my area of expertise. However, few years ago I attended a very interesting lecture about your topic held by Prof. Whittle, MIT; see [1]. They used GROMACS software [2] together with CLAYFF and GULP. Hope this helps.
Regards
References:
[1] Ebrahimi, D.; Pellenq, R. J.-M.; Whittle, A. J. Nanoscale Elastic Properties of Montmorillonite upon Water Adsorption. Langmuir 2012, 28 (49), 16855-16863. DOI: 10.1021/la302997g
[2] Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. Gromacs: fast, flexible, and free. J. Comput. Chem. 2005, 26 (16), 1701-1718. DOI: