Dynamics in a supercooled molecular liquid: theory and simulations.
We report extensive simulations of liquid supercooled states for a simple three-site molecular model, introduced by Lewis and Wahnström [Phys. Rev. E 50, 3865 (1994)] to mimic the behavior of orthoterphenyl. The large system size and the long simulation length allow us to calculate very precisely (in a large q-vector range) self-correlation and collective correlation functions, providing a clean and simple reference model for theoretical descriptions of molecular liquids in supercooled states. The time and wave-vector dependence of the site-site correlation functions are compared (neglecting the molecular constraints) with detailed ideal mode-coupling theory predictions. Except for the wave-vector region where the dynamics are controlled by the center of mass (around 9 nm(-1)), the theoretical predictions compare very well with the simulation data.
Rinaldi
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Dipartimento di Fisica, Università di Roma La Sapienza, Piazzale Aldo Moro 2, I-00185, Roma, Italy.
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