TY - JOUR
T1 - Calculation of the generalized susceptibility for a highly supercooled fluid through molecular-dynamics simulation
AU - Matsui, J.
AU - Miyagawa, H.
AU - Muranaka, T.
AU - Uehara, K.
AU - Odagaki, T.
AU - Hiwatari, Y.
N1 - Funding Information:
This work was partly supported by a Grant-in-Aid from the Ministry of Education, Science and Culture, Japan. Computations were carried out with supercomputers at Kyoto University.
Copyright:
Copyright 2016 Elsevier B.V., All rights reserved.
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
AN - SCOPUS:0028342031
VL - 12
SP - 305
EP - 316
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 3-6
ER -