Monday, November 5, 2007 - 2:46 PM
109i

Computer Simulations Of Supercooled N-Alkane Liquids

Mariana Martín-Betancourt, Fisica Atomica, Molecular y Nuclear, Universidad de Sevilla, Facultad de Fisica, avenida Reina Mercedes S/N, Apartado de correos 1065, Sevilla, 41080, Spain, José M. Romero-Enrique, Departamento de Física Atómica, Molecular y Nuclear, Universidad de Sevilla, Sevilla, Spain, and Luis F. Rull, Universidad de Sevilla, Sevilla, Spain.

Over the last past decade, the behavior of glassforming liquids has been broadly studied by many researchers, who have focussed on the understanding of the rich phenomenology behind the glass transition, accounting for both its thermodynamics and relaxation aspects. The ocurrence of a glass transition is an almost universal property of matter in the liquid state, a variety of systems composed by different substances has been identified as glass former. We are mainly interested in the behavior of hydrocarbons at high pressures under supercooled liquid conditions, which may have applications in the oil industry. We have performed equilibrium molecular dynamic simulations of linear n-alkanes represented by a united-atom model. We carried out a stepwise cooling of the system at constant pressure up to the glass transition. In each step we calculate the transport coefficients relevant to the structural relaxation dynamics of the system, as the self-diffussion coefficient and the viscosity. Furthermore, we have evaluated the dynamical structure factor and the intermediate scattering function. We have also studied the orientational dynamics associated to chain and bond reorientation as well as conformational activity of torsional angles.