Phospholipids in chocolate: Structural insights and mechanistic explanations of rheological behavior by coarse-grained molecular dynamics simulations. (July 2018)

• Record Type: Journal Article
• Authors: Kindlein, Moritz; Elts, Ekaterina; Briesen, Heiko
• Is Part Of: Journal of food engineering. Volume 228(2018)
• Page Start: 118
• Page End: 127
• Publication Date: 2018-07
• Subjects: Chocolate -- Conching -- Lecithin -- Phospholipids -- Molecular dynamics; Food industry and trade -- Periodicals; Food -- Analysis -- Periodicals; Aliments -- Industrie et commerce -- Périodiques; Aliments -- Analyse -- Périodiques; Aliments -- Recherche -- Périodiques; 664.005
• DOI: 10.1016/j.jfoodeng.2018.02.014
• Languages: English
• ISSNs: 0260-8774

Abstract

Abstract: The structural properties of phospholipid layers and micelles at sucrose crystal cocoa butter interfaces were investigated by coarse-grained molecular dynamics simulations to understand the molecular mechanisms and structures vital for the chocolate conching process. Influences of the different hydrophilic head groups phosphatidylcholine, phosphatidylethanolamine, phosphatidylinositol, and phosphatidic acid of lecithin phospholipids as well as influences of the degree of saturation of aliphatic chains were investigated. Phospholipid monolayers at sucrose–cocoa butter interfaces were shown to have similar molar composition as soy lecithin, indicating that all phospholipids adsorb with similar probability. Phospholipids with saturated aliphatic chains have smaller areas per lipid in the monolayer on the sucrose cocoa butter interface than unsaturated phospholipids. It was shown that phospholipids that are not adsorbed in the monolayer assemble in spherical, cylindrical, and wormlike micelles in cocoa butter, depending on the phospholipid concentration. Wormlike micelles were shown to be able to build a hydrophilic network in the cocoa butter medium. This is proposed as an explanation for the increasing yield values at higher lecithin concentrations in chocolate manufacturing which have been reported in several studies. The resulting structures of phospholipids on sucrose surfaces were related to experimental measurements from the literature. Highlights: Coarse-grained molecular dynamics simulations allow nano-scale investigations of chocolate. Phospholipid structures at sucrose—cocoa butter interfaces can be calculated. Phospholipid composition and concentration affect molecular structures surrounding sucrose. The shape of sucrose particles influences molecular structures surrounding sucrose. Calculated phospholipid structures explain rheological phenomena of chocolate.