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Nucleation in first order phase transitions starting from the top

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The first step of the transition from a mestastable arrangement of particles to a stable one is the nucleation of the latter somewhere within the former. We use computer simulations to investigate this phenomenon. The common denominator in all our studies is that we start with the nucleus already formed, an approach we call “Seeding”. Although information on the path leading to the formation of the nucleus is obviously lost, we gain a wide overview on the nucleation rate trend, which provides physical understanding of the nucleation behaviour upon changes of the thermodynamic conditions. With this approach, for instance, we have been able to understand the effect of pressure [1,2] or solutes [3,4] on ice nucleation from supercooled water; investigate the irreconcilable discrepancies between experiments and simulations of hard sphere crystallization [5]; or even propose a new way of polymorph selection in charged colloids [6]. I will discuss these interesting phase transition phenomena in my presentation introducing first the basic theoretical concepts to understand nucleation.

[1] Espinosa, Jorge R.; Zaragoza, Alberto; Rosales-Pelaez, Pablo; Navarro, Caridad; Valeriani, Chantal; Vega, Carlos; Sanz, Eduardo; Physical Review Letters, 117, 135702, 2016

[2] V Bianco, PM de Hijes, CP Lamas, E Sanz, C Vega, Physical Review Letters 126 (1), 015704, 2021

[3] Soria, G. D., Espinosa, J. R., Ramirez, J., Valeriani, C., Vega, C., & Sanz, E.; The Journal of Chemical Physics, 148(22), 222811., 2018

[4] JR Espinosa, GD Soria, J Ramirez, C Valeriani, C Vega, E Sanz; The Journal of Physical Chemistry Letters 8 (18), 4486-4491, 2017

[5] JR Espinosa, C Vega, C Valeriani, D Frenkel, E Sanz, Soft matter 15 (47), 9625-9631, 2019

[6] I Sanchez-Burgos, A Garaizar, C Vega, E Sanz, JR Espinosa, Soft Matter 17 (3), 489-505, 2021

This talk is part of the Theory - Chemistry Research Interest Group series.

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