Self-assembly of a bio-based extractant in methyl esters: combination of small angle X-ray scattering experiments and molecular dynamics simulations,Green Chemistry

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Self-assembly of a bio-based extractant in methyl esters: combination of small angle X-ray scattering experiments and molecular dynamics simulations
Green Chemistry ( IF 9.3 ) Pub Date : 2017-09-01 00:00:00 , DOI: 10.1039/c7gc01769c
Donatien Gomes Rodrigues _{1,

2,

3,

4,

5} , Ophélie Fadel _{1,

2,

3,

4,

5} , Pierre Bauduin _{1,

2,

3,

4,

5} , Luc Girard _{1,

2,

3,

4,

5} , Philippe Guilbaud _{6,

7,

8,

9,

10} , Annabelle L'Hermitte _{10,

11,

12} , Anne Rossignol-Castera _{10,

11,

12} , Olivier Diat _{1,

2,

3,

4,

5}

Affiliation

The knowledge of the supramolecular structure of a polar oil that contains a bio-based extractant is necessary for a deep understanding of solubilization processes of polar species in oils. This study focuses on a ternary system containing the polyglyceryl-3-diisostearate (PG3DS), a bio-based extractant in cosmetic formulation, methyl esters (ME-C_n) as model diluent and water. The realms of existence of monophasic regions were determined in the ternary phase diagrams varying the chain lengths, C_n, of the diluent between 7 and 14 carbons. We provide for the first time fundamental information on the impact of the water content and of the organic diluent on the miscibility and aggregation properties of PG3DS in MEs. The structure of reverse PG3DS aggregates in the monophasic region were accessed by combining small and wide angle X-ray scattering (SWAXS) experiments and molecular dynamics simulation.

中文翻译：

甲基酯中生物基萃取剂的自组装：小角度X射线散射实验和分子动力学模拟的结合

对于深入了解油中极性物质的增溶过程，必须了解包含生物基萃取剂的极性油的超分子结构。这项研究的重点是三元体系，该体系包含聚甘油-3-二异硬脂酸酯（PG3DS），化妆品配方中的生物基萃取剂，作为模型稀释剂的甲酯（ME-C _n）和水。在改变链长C _n的三元相图中确定了单相区域的存在范围。，介于7和14个碳之间的稀释剂。我们首次提供了有关水分和有机稀释剂对ME中PG3DS的混溶性和聚集特性的影响的基本信息。通过将小角度和广角X射线散射（SWAXS）实验与分子动力学模拟相结合，获得了单相区域中反向PG3DS聚集体的结构。

更新日期：2017-09-11

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