Original title: Nucleation criteria detection as a mean to investigate metastable state
Authors: Celný, David ; Span, R. ; Vrabec, J.
Document type: Papers
Conference/Event: Joint European Thermodynamics Conference (JETC2021), Praha (CZ), 20210614
Year: 2021
Language: eng
Abstract: Focus is given to the core problematic, reaching the nucleation region and sample the relevant data for selected pure substance. This termodynamic condition required for nucleation are found in so called metastable region. Metastable region is found between binodal and spinodal line separating it from the stable and unstable system condition respectively.\nObtaining the data in this area proves to be an experimental challenge, therefore the data has to be gathered using other means. Proposed setup relies two part approach combining equation of state (EoS) and molecular simulation. The computational core is done with molecular dynamics tool combined with on the fly performing decision cluster criterion utilized is already available in previously published work. These cluster criteria ensure that the system is only calculated within targeted conditions and the sampled micro-states remain valid observations. To capture whole metastable region two criteria are present for both cluster and void case as illustrated below. Remaining part utilize the equation of state for the initial system condition sampling of the metastable region by calculating the stability line and predicting the instability line for the LJ fluid as show in Linhart et.al. . These thermodynamic condition probes are evaluated afterwards with the established simulation method. Intermediate result from simulations are collected in form of both Helmholtz energy temperature and density derivatives descriptors as well as time averages of system properties for fluids like LJ, Oxygen and Nitrogen.
Keywords: cluster criterion; equation of state; metastable state; molecular dynamics
Project no.: GA19-05696S (CEP)
Funding provider: GA ČR
Host item entry: Joint European Thermodynamics Conference
Note: Související webová stránka: https://www.jetc2021.eu/

Institution: Institute of Thermomechanics AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0321152

Permalink: http://www.nusl.cz/ntk/nusl-448655


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