3 papers
cond-mat.soft2025
Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation
Pablo Montero de Hijes, Kaihang Shi, Carlos Vega +1
Crystal nucleation studies using hard-sphere and Lennard-Jones models have shown that the pressure within the nucleus is lower than that in the surrounding liquid. Here, we use the…
cond-mat.soft2024
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…
cond-mat.soft2024
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…