157 citations · 349 across the 7 of their papers we have counts for
7 papers
Solid-liquid interfacial free energy from computer simulations: Challenges and recent advances
Nicodemo Di Pasquale, Jesus Algaba, Pablo Montero de Hijes +12
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly thr…
Predictions of the interfacial free energy along the coexistence line from single-state calculations
Ignacio Sanchez-Burgos, Pablo Montero de Hijes, Eduardo Sanz +2
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physi…
Variational Umbrella Seeding for Calculating Nucleation Barriers
Willem Gispen, Jorge R. Espinosa, Eduardo Sanz +2
In this work, we introduce Variational Umbrella Seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far…
The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations
J. R. Espinosa, C. Vega, E. Sanz
The interfacial free energy between a crystal and a fluid, γ cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty…
Irreducible finite-size effects in surface free energies from crystal-nucleation data
T. Zykova-Timan, C. Valeriani, E. Sanz +2
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the…
Rate of Homogeneous Crystal Nucleation in molten NaCl
C. Valeriani, E. Sanz, D. Frenkel
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied wi…