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.
A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back / Antonio, Brasiello; Crescitelli, Silvestro; Milano, Giuseppe. - In: FARADAY DISCUSSIONS. - ISSN 1359-6640. - 158:(2012), pp. 479-492. [10.1039/c2fd20037f]
A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back
CRESCITELLI, SILVESTRO;Giuseppe Milano
2012
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
