Modelling processes of solvent exchange on metals ions and molecular self-association

CCMMP Seminars
Dr Devis DiTommaso
Dr A. J. Misquitta
October 28th, 2014 at 14:00
GO Jones Room 610

Crystallization from solution is a ubiquitous phenomenon of primary importance both in natural and industrial processes, and molecular simulations are particularly suited to obtain an insight into the elusive phenomena that occur at the molecular scale during crystallisation from solution

In this talk I will present recent developments on the quantification of the solvent-exchange processes occuring at the mineral-water interface, as well as the effect of surface structure and solution composition on the reactivity of mineral surfaces [1-3]. I will then show how molecular-level information that can be obtained from molecular dynamics simulations can be used to develop macroscopic site-specific growth kinetics model capable of predicting variations in step velocities and growth rates as a function of the surface topography [1-2]. In the final part of the talk I will present a computational protocol for the calculation of the free energy of self-association of organic molecules in solution [4-5].




[1] M. Wolthers, D. Di Tommaso, Z. Du and N. H. de Leeuw, Phys. Chem. Chem. Phys., 2012, 14, 15145.

[2] M. Wolthers, D. Di Tommaso, Z. Du and N. H. de Leeuw, CrystEngComm, 2013, 15, 5506.

[3] D. Di Tommaso, E. Ruiz-Agudo, N. H. de Leeuw, A. Putnis and C. V. Putnis, Phys.Chem.Chem.Phys., 2014, 16, 7772.

[4] D. Di Tommaso, CrystEngComm, 2013, 15, 6564.

[5] D. Di Tommaso and K. Watson, J. Phys. Chem. B, submitted.