Powered by OpenAIRE graph
Found an issue? Give us feedback
addClaim

This Research product is the result of merged Research products in OpenAIRE.

You have already added 0 works in your ORCID record related to the merged Research product.

Local free energy calculations in simulations

Authors: Jan P. van der Eerden; Margot J. Vlot;

Local free energy calculations in simulations

Abstract

In this paper we apply two independent methods to determine chemical potentials locally, the overlapping distribution method of Shing and Gubbins and thermodynamic integration from an Einstein crystal, to the same Monte Carlo simulation. The system is a Lennard–Jones crystal with a surface near the melting point. We demonstrate that the overlapping distribution method results in reliable free energies in the surface region, whereas thermodynamic integration is preferable for the bulk part of the system. In this way we succeeded to check, for the first time, chemical equilibrium between surface and bulk. Such a consistency check is essential whenever one uses Monte Carlo or molecular dynamics simulations to study equilibrium properties of crystal surfaces, since relaxation times easily exceed acceptable simulation times.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    5
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
5
Average
Average
Average
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!