Work

Statistical mechanics of crystal nuclei of hard spheres

Year: 2024

Type: article

Abstract: Data package accompanying the publication with the above title in the Journal of Chemical Physics. This package provides all the relevant information for the numerical study of the thermodynamic properties of critical crytal nuclei of hard spheres. In particular, we exploit the fact that, in the canonical ensemble, a nucleus can be a (meta)stable equilibrium with the fluid, and measure the radial density and pressure profile. We use these profiles to determine all the relevant thermodynamic properties, such as the pressure difference between the nucleus and the bulk fluid, the surface stress, the interfacial free energy, and the work required to form a critical nucleus.In brief, this package contains the data required to reproduce the graphs, as well as the simulation source code and analysis scripts required to process the raw output. In each directory there are README.txt files that describe the content. The main directory contains two directories: [Data] and [Figures]. The directory [Figures] contains the published graphs. The directory [Data] contains the C codes for performing the EDMD simulations, the Mathematica notebook for performing the analysis (and visualization of the results), and all the (processed) data (.dat format).

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.13789021

Author: de Jager, Marjolein

Institution: Utrecht University

Language: English

Topic: nanoparticles nucleation surface interactions

Subfield: Atmospheric Science

Field: Earth and Planetary Sciences

Domain: Physical Sciences

Open Access status: green

Funders: Agence Nationale de la Recherche, Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Awards: Birth of a crystal nucleus: Unravelling how fluid structure influences crystal nucleation in complex colloidal suspensions, Direct Visualisation of Nucleation: from Fundamentals to New Materials