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 language | English |
|---|---|
| Pages (from-to) | 305-316 |
| Number of pages | 12 |
| Journal | Molecular Simulation |
| Volume | 12 |
| Issue number | 3-6 |
| DOIs | |
| Publication status | Published - Mar 1 1994 |
| Externally published | Yes |
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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, Jun; 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 journal › Article
}
TY - JOUR
T1 - Calculation of the generalized susceptibility for a highly supercooled fluid through molecular-dynamics simulation
AU - Matsui, Jun
AU - Miyagawa, H.
AU - Muranaka, T.
AU - Uehara, K.
AU - Odagaki, T.
AU - Hiwatari, Y.
PY - 1994/3/1
Y1 - 1994/3/1
N2 - 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.
AB - 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.
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U2 - 10.1080/08927029408023039
DO - 10.1080/08927029408023039
M3 - Article
VL - 12
SP - 305
EP - 316
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 3-6
ER -