@article{10272/25684,
year = {2024},
month = {3},
url = {https://hdl.handle.net/10272/25684},
abstract = {The determination of the free energy cost of forming an interface between two phases, i.e. the
interfacial free energy, is critical for characterizing a phase transition. In the particular case of
liquid-to-solid transitions, it is not straightforward to obtain this quantity through experiment
or computation. Here, we present the computational package Mold, which is integrated in the
Molecular Dynamics open-source software LAMMPS (Thompson et al., 2022). Mold enables
direct calculation of the interfacial free energy between arbitrarily complex crystal structures
and liquids/solutions at coexistence conditions through the Mold Integration method (Espinosa
et al., 2014). Furthermore, the extension of this method for determining crystal nucleation
rates—the probablity of a critical nucleus to emerge per unit of volume and time within a
metastable phase—is also incorporated in the package, termed Lattice Mold method (Espinosa,
Sampedro, et al., 2016). Altogether, we detail here the required codes, scripts, and instructions
for evaluating the two most challenging quantities determining the feasibility of a liquid-to-solid
transition, implemented to work alongside the MD package LAMMPS.},
organization = {This project was funded by projects PID2022-136919NA-C33,
PID2022-136919NB-C31, and PID2022-136919NB-C32 and PID2022-136919NB-C33 of the
MICINN, and the Oppenheimer Research Fellowship of the University of Cambridge. I.S.-B.
acknowledges funding from the Oppenheimer Fellowship, Derek Brewer scholarship of Emmanuel
College and EPSRC Doctoral Training Programme studentship, number EP/T517847/1. N. D.
P. acknowledges support from the CECAM and CCP5 through the CECAM/CCP5 sandpit
grant (2022) and the EP/V028537/1 grant. J. R. acknowledges funding from the Spanish
Ministry of Economy and Competitivity (PID2019-105898GA-C22) and the Madrid Government
(Comunidad de Madrid-Spain) under the Multiannual Agreement with Universidad Politécnica
de Madrid in the line Excellence Programme for University Professors, in the context of
the V PRICIT (Regional Programme of Research and Technological Innovation). J.R.E.
also acknowledges funding from the Ramon y Cajal fellowship (RYC2021-030937-I). A.R.T.
acknowledges funding from the European Research Council (ERC) under the European Union Horizon 2020 research and innovation programme (grant agreement 803326), and from the
Ramon y Cajal fellowship. This work has been performed using resources provided by the
Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service
(http://www.hpc.cam.ac.uk) funded by EPSRC Tier-2 capital grant EP/P020259/1 and
by the Sulis High-Performance Computational Center under the grant EP/T022108/1.This
project made use of time on HPC granted via the UK High–End Computing Consortium for
Biomolecular Simulation, HECBioSim (http://hecbiosim.ac.uk), supported by EPSRC (grant
no. EP/X035603/1). F. J. B. also acknowledges Ministerio de Ciencia e Innovación (Grant
No. PID2021-125081NB-I00), Junta de Andalucía (P20-00363), and Universidad de Huelva
(P.O. FEDER UHU-1255522 and FEDER-UHU-202034), all four cofinanced by EU FEDER
funds.},
publisher = {Open Journals},
title = {Mold: a LAMMPS package to compute interfacial free energies and nucleation rates},
doi = {10.21105/joss.06083},
author = {Tejedor Reyes, Andrés and Sánchez Burgos, Ignacio and Sanz, Eduardo and Vega, C. and Jiménez Blas, Felipe and Davidchack, Ruslan L. and Di Pasquale, Nicodemo and Ramírez García, Jorge and Reñe Espinosa, Jorge},
}