Calculation of the generalized susceptibility for a highly supercooled fluid through molecular-dynamics simulation

J. Matsui, H. Miyagawa, T. Muranaka, K. Uehara, T. Odagaki, Y. Hiwatari

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A new method of computation of generalized susceptibility and dynamical structure factor through molecular dynamics (MD) simulation is proposed. This gives rise to a reliable and accurate result more than that calculated from a conventional method with a direct Fourier transformation. Computational results are presented for the imaginary part of the generalized susceptibility, x“ (ω), for a binary soft-sphere fluid with a super-long-time molecular dynamics (MD) simulation. Both α- and β-peaks in x” (ω) in a supercooled fluid is shown for the first time through the present MD computation. The MD result obtained is in a good agreement with that obtained by the trapping diffusion model, which we have previously proposed for the glass transition.

Original languageEnglish
Pages (from-to)305-316
Number of pages12
JournalMolecular Simulation
Volume12
Issue number3-6
DOIs
Publication statusPublished - Mar 1 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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