Brasiello, Antonio (2008) Molecular dynamics of triglycerides: atomistic and coarse-grained approaches. [Tesi di dottorato] (Unpublished)

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Item Type:	Tesi di dottorato
Resource language:	English
Title:	Molecular dynamics of triglycerides: atomistic and coarse-grained approaches
Creators:	Creators Email Brasiello, Antonio UNSPECIFIED
Date:	2008
Date type:	Publication
Number of Pages:	162
Institution:	Università degli Studi di Napoli Federico II
Department:	Ingegneria chimica
Dottorato:	Ingegneria chimica
Ciclo di dottorato:	20
Coordinatore del Corso di dottorato:	nome email Maffettone, Pier Luca UNSPECIFIED
Tutor:	nome email Crescitelli, Silvestro UNSPECIFIED
Date:	2008
Number of Pages:	162
Keywords:	Molecular dynamics; Triglycerides; Coarse-grained
Settori scientifico-disciplinari del MIUR:	Area 09 - Ingegneria industriale e dell'informazione > ING-IND/26 - Teoria dello sviluppo dei processi chimici
Date Deposited:	21 May 2008
Last Modified:	30 Apr 2014 19:27
URI:	http://www.fedoa.unina.it/id/eprint/1846
DOI:	10.6092/UNINA/FEDOA/1846

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The objective of this thesis have been the development and the analysis of microscopic mathematical models to investigate the dependence of triglycerides conformations from environmental conditions. Triglycerides are important constituents of food products that show polymorphic solid transitions. Such behaviors influence greatly processes management involving fats mixtures. To investigate the relationship between macroscopic conditions and conformational induced properties, we dealt with microscopic mathematical models. The first part of the thesis regards the building of a united-atoms model from which physical properties and structural distribution functions of a liquid phase were derived. The second part regards the development of a coarse-grained model. The force field of such model was developed, by means of statistical tools, using suitable distribution functions derived from the atomistic one. The coarse-grained model was used to perform numerical experiments to highlight the dependence of molecules conformations from experimental conditions. The results of our simulations show a clear relationship between the conformational state of molecules and temperature annealing condition. Moreover, the improvement of order features through radial distribution functions was pointed out during several heating-cooling processes. The formation of small clusters of few planar molecules can be easily observed by means of visual inspection. The effect of simple flow conditions imposed on the system was also investigated. Imposed flows increase molecules mobility causing a raise of planar molecules and a greater uniform distribution of inter-molecular orientational order vector.

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