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

Abstract

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.

20 pages and 28 postscript figures

References in corpus (3)

• Thermodynamics of glasses: a first principle computation
• Molecular mode-coupling theory for supercooled liquids: Application to water
• Wavenumber dependence of structural alpha relaxation in a molecular liquid

Cited by in corpus (16)

• Neutron Scattering Studies of the Model Glass Former Ortho-terphenyl
• Dynamics and Configurational Entropy in the LW Model for Supercooled Orthoterphenyl
• Relaxation Scenarios in a Mixture of Large and Small Spheres: Dependence on the Size Disparity
• Computational probes of molecular motion in the Lewis and Whanstrom model for ortho-terphenyl
• Dynamics in a supercooled molecular liquid: Theory and Simulations
• Structural relaxation in supercooled orthoterphenyl
• Glassy behavior of a homopolymer from molecular dynamics simulations
• Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model. II. Collective dynamics
• Atomic motions in the $\alpha \beta$-region of glass-forming polymers: Molecular versus Mode Coupling Theory approach
• Tests of mode coupling theory in a simple model for two-component miscible polymer blends
• The mean-squared displacement of a molecule moving in a glassy system
• Crystallization of the Lewis-Wahnström ortho-terphenyl model
• Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl
• Vibrational origin of the fast relaxation processes in molecular glass-formers
• Orientational and induced contributions to the depolarized Rayleigh spectra of liquid and supercooled ortho-terphenyl
• Statistical Mechanics of Glass Formation in Molecular Liquids with OTP as an Example