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Volume 158, 2012
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A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back

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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.

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The article was received on 24 Feb 2012, accepted on 03 May 2012 and first published on 03 May 2012


Article type: Paper
DOI: 10.1039/C2FD20037F
Citation: Faraday Discuss., 2012,158, 479-492
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    A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back

    A. Brasiello, S. Crescitelli and G. Milano, Faraday Discuss., 2012, 158, 479
    DOI: 10.1039/C2FD20037F

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