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

Fingerprint

Molecular Dynamics
Susceptibility
Molecular Dynamics Simulation
Molecular dynamics
molecular dynamics
magnetic permeability
Fluid
Fluids
Fourier Transformation
fluids
Structure Factor
Glass Transition
Computer simulation
Diffusion Model
Trapping
Computational Results
simulation
Binary
Fourier transformation
Glass transition

All Science Journal Classification (ASJC) codes

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

Cite this

Calculation of the generalized susceptibility for a highly supercooled fluid through molecular-dynamics simulation. / Matsui, J.; Miyagawa, H.; Muranaka, T.; Uehara, K.; Odagaki, T.; Hiwatari, Y.

In: Molecular Simulation, Vol. 12, No. 3-6, 01.03.1994, p. 305-316.

Research output: Contribution to journalArticle

Matsui, J. ; Miyagawa, H. ; Muranaka, T. ; Uehara, K. ; Odagaki, T. ; Hiwatari, Y. / Calculation of the generalized susceptibility for a highly supercooled fluid through molecular-dynamics simulation. In: Molecular Simulation. 1994 ; Vol. 12, No. 3-6. pp. 305-316.
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