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.

中文翻译：

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巧克力中的磷脂：粗粒分子动力学模拟对流变行为的结构见解和机械解释

摘要 通过粗粒分子动力学模拟研究了蔗糖晶体可可脂界面处磷脂层和胶束的结构特性，以了解对巧克力精炼过程至关重要的分子机制和结构。研究了不同亲水性头部基团磷脂酰胆碱、磷脂酰乙醇胺、磷脂酰肌醇和磷脂酸对卵磷脂磷脂的影响以及脂肪链饱和度的影响。蔗糖-可可脂界面处的磷脂单层显示出与大豆卵磷脂相似的摩尔组成，表明所有磷脂以相似的概率吸附。与不饱和磷脂相比，具有饱和脂肪链的磷脂在蔗糖可可脂界面上的单层中每个脂质的面积更小。结果表明，未吸附在单层中的磷脂在可可脂中组装成球形、圆柱形和蠕虫状胶束，具体取决于磷脂浓度。蠕虫状胶束被证明能够在可可脂介质中建立亲水网络。这被提议作为巧克力制造中较高卵磷脂浓度下屈服值增加的解释，这已在多项研究中报道。蔗糖表面磷脂的结构与文献中的实验测量有关。结果表明，未吸附在单层中的磷脂在可可脂中组装成球形、圆柱形和蠕虫状胶束，具体取决于磷脂浓度。蠕虫状胶束被证明能够在可可脂介质中建立亲水网络。这被提议作为巧克力制造中较高卵磷脂浓度下屈服值增加的解释，这已在多项研究中报道。蔗糖表面磷脂的结构与文献中的实验测量有关。结果表明，未吸附在单层中的磷脂在可可脂中组装成球形、圆柱形和蠕虫状胶束，具体取决于磷脂浓度。蠕虫状胶束被证明能够在可可脂介质中建立亲水网络。这被提议作为巧克力制造中较高卵磷脂浓度下屈服值增加的解释，这已在多项研究中报道。蔗糖表面磷脂的结构与文献中的实验测量有关。这被提议作为巧克力制造中较高卵磷脂浓度下屈服值增加的解释，这已在多项研究中报道。蔗糖表面磷脂的结构与文献中的实验测量有关。这被提议作为巧克力制造中较高卵磷脂浓度下屈服值增加的解释，这已在多项研究中报道。蔗糖表面磷脂的结构与文献中的实验测量有关。