Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model

Details Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model

1999-12-14

arxiv.org/abs/cond-mat/9912258v2

Phys. Rev. E 62, 612 2000

Physics

Condensed Matter

Disordered Systems and Neural Networks

20 pages and 28 postscript figures

Scientific paper

10.1103/PhysRevE.62.612

We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties. In this model the internal molecular interactions between the three rigid phenyl rings are described by a set of force constants, including harmonic and anharmonic terms; the interactions among different molecules are described by Lennard-Jones site-site potentials. Self-diffusion properties are discussed in detail together with the temperature and momentum dependencies of the self-intermediate scattering function. The simulation data are compared with existing experimental results and with the main predictions of the Mode Coupling Theory.

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