Simulating nucleation

When we encounter chemicals in our daily life, be they pharmaceutical drugs, the rocks in the earth or the condiments we add to our food, they are often in a crystalline form. As such understanding how and why particular crystals form is enormously important. The crystalline form of a substance affects its processibility and in some cases its performance. There is thus a strong desire amongst industrial chemists to control crystallization. Furthermore, nucleation – the first step in the formation of a crystal – is an incredibly rare event, which makes it very difficult (and thus interesting) to simulate.

 

References:

[1] Gobbo G., Bellucci M.A., Tribello G. A., Ciccotti, G. and Trout B.L. Journal of chemical theory and computation 14 pp 959-972 (2017)

[2] Cheng B., Tribello G. A. and Ceriotti M. Journal of Chemical Physics 147 pp 104707 (2017)

[3] Cheng B., Tribello G. A. and Ceriotti M. Physical Review B pp 180102 (2015)

[4] Giberti F, Tribello G. A. and Parrinello M. Journal of chemical theory and computation pp 2526-2530 (2013)

[5] Tribello G. A., Bruneval F., Liew C.C., Parrinello M. J. Phys. Chem. B,, 113, pp. 11680-11687 (2009)

 

Staff involved

Gareth Tribello