Multi-scale modelling and coarse-grained analysis of triglycerides dynamics

Brasiello, A; Russo, L; Siettos, C; Milano, G; Crescitelli, S

dc.contributor.author	Brasiello, A	en
dc.contributor.author	Russo, L	en
dc.contributor.author	Siettos, C	en
dc.contributor.author	Milano, G	en
dc.contributor.author	Crescitelli, S	en
dc.date.accessioned	2014-03-01T01:33:48Z
dc.date.available	2014-03-01T01:33:48Z
dc.date.issued	2010	en
dc.identifier.issn	15707946	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20605
dc.subject	Molecular dynamics	en
dc.subject	Multi-scale modelling	en
dc.subject	Time- stepper	en
dc.subject	Triglycerides	en
dc.title	Multi-scale modelling and coarse-grained analysis of triglycerides dynamics	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/S1570-7946(10)28105-1	en
heal.identifier.secondary	http://dx.doi.org/10.1016/S1570-7946(10)28105-1	en
heal.publicationDate	2010	en
heal.abstract	The paper is focused on Molecular Dynamics (MD) simulations of liquid triglycerides. Triglycerides are the major constituents of edible lipids and therefore represent a key topic in the field of medical science and food engineering. The main drawback of using MD for any practical application is the computational cost needed for long run simulations. Here we present a first effort to overcome this drawback by considering the synergy of two approaches: (a) a coarse-grained modelling of triglycerides molecules which allows the reduction of the equivalent simulation time for more than one order of magnitude with respect to the atomistic simulations; (b) the so-called coarse timestepper approach (Kevrekidis et al., 2003), which can be used to accelerate the atomistic time evolution computations directly. We show how, using a coarse-grained model, one may reach simulation times of one order of magnitude lower with respect to the atomistic simulations. Moreover, applying the time stepper approach we are able to reduce the simulation time one more order of magnitude, giving an overall gain of two orders of magnitude. © 2010 Elsevier B.V. All rights reserved.	en
heal.journalName	Computer Aided Chemical Engineering	en
dc.identifier.doi	10.1016/S1570-7946(10)28105-1	en
dc.identifier.volume	28	en
dc.identifier.issue	C	en
dc.identifier.spage	625	en
dc.identifier.epage	630	en