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. © 2012 The Royal Society of Chemistry.

A multiscale approach to triglycerides simulations: From atomistic to coarse-grained models and back / Brasiello, A.; Crescitelli, S.; Milano, G.. - 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

Brasiello A.
Primo
;
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. © 2012 The Royal Society of Chemistry.
2012
computer simulation; crystallization; kinetics; phase transition; temperature; thermodynamics; triglycerides; models; chemical
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A multiscale approach to triglycerides simulations: From atomistic to coarse-grained models and back / Brasiello, A.; Crescitelli, S.; Milano, G.. - In: FARADAY DISCUSSIONS. - ISSN 1359-6640. - 158:(2012), pp. 479-492. [10.1039/c2fd20037f]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1555865
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