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

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 b...

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Bibliographic Details
Published in:arXiv.org 2000-03
Main Authors: Mossa, S, R Di Leonardo, Ruocco, G, Sampoli, M
Format: Article
Language:English
Subjects:
Anharmonicity
Computer simulation
Coupling (molecular)
Glass
Molecular dynamics
Molecular interactions
Scattering functions
Self diffusion
Simulation
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.9912258