title: A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back.
abstract: The aim of this paper is to provide a simulation strategy to study the liquid-solid transition of triglycerides. The strategy is based on a multiscale approach. A coarse-grained model, parameterized on the basis of reference atomistic simulations, has been used to model the liquid-solid transition. A reverse mapping procedure has been proposed to reconstruct atomistic models from coarse-grained configurations and validated against experimental structural properties. The nucleation and growth of the crystalline order have been analysed in terms of several properties.
authors.affiliation: University of Salerno, Department of Industrial Engineering, via Ponte Don Melillo, 84084 Fisciano (SA), Italy.
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
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D007700:Kinetics; D008956:Models, Chemical; D044367:Phase Transition; D013696:Temperature; D013816:Thermodynamics; D014280:Triglycerides / Q000737:chemistry*
chemical_list: D014280:Triglycerides