Investigation of finite-size effects in the determination of interfacial tensions

Fabian Schmitz, Antonia Statt, Peter Virnau, Kurt Binder

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

The interfacial tension between coexisting phases of a material is an important parameter in the description of many phenomena such as crystallization, and even today its accurate measurement remains difficult. We have studied logarithmic finite-size corrections in the determination of the interfacial tension with large scale Monte Carlo simulations, and have identified several novel contributions which not only depend on the ensemble, but also on the type of the applied boundary conditions.We present results for the Lennard-Jones system and the Ising model, as well as for hard spheres, which are particularly challenging. In the future, these findings will contribute to the understanding and determination of highly accurate interfacial properties with computer simulations, and will be used in the study of nucleation of colloidal crystals. As a first application, we compare the Laplace pressure of a crystalline nucleus surrounded by liquid as obtained from simulations with classical nucleation theory.

Original languageEnglish (US)
Title of host publicationHigh Performance Computing in Science and Engineering '14
Subtitle of host publicationTransactions of the High Performance Computing Center, Stuttgart (HLRS) 2014
PublisherSpringer
Pages5-18
Number of pages14
ISBN (Electronic)9783319108100
ISBN (Print)9783319108094
DOIs
StatePublished - Jan 1 2015
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science(all)
  • Physics and Astronomy(all)
  • Mathematics(all)
  • Chemistry(all)

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