title: Development of a coarse-grained model for simulations of tridecanoin liquid-solid phase transitions.
abstract: Novel coarse-grained models for molecular dynamics of tridecanoin melts are here proposed as results of a coarse-graining step procedure. The procedure is implemented to develop three coarse-grained models of increasing number of particle types from two to four. Force fields are computed by minimization of the deviations of appropriate distribution functions of the coarse-grained models from those of a reference atomistic one. Density, diffusivity and shear viscosity are computed by numerical simulation and compared with experimental values. The ability of each model to describe liquid-solid transitions is also analyzed. In particular, the model with four types of coarse-grained beads shows a transition from a liquid to a crystal phase.
authors.affiliation: University of Salerno, Department of Industrial Engineering, Fisciano (SA), Italy. abrasiello@unisa.it
authors.forename: Antonio
authors.initials: A
authors.lastname: Brasiello
authors.forename: Silvestro
authors.initials: S
authors.lastname: Crescitelli
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Milano