A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back

被引：33

作者：

Brasiello, Antonio ^{[3
]}

Crescitelli, Silvestro ^{[2
]}

Milano, Giuseppe ^{[1
]}

机构：

[1] Univ Salerno, Dept Chem, I-84084 Fisciano, SA, Italy

[2] Univ Naples Federico II, Dept Chem Engn, I-80125 Naples, Italy

[3] Univ Salerno, Dept Ind Engn, I-84084 Fisciano, SA, Italy

来源：

FARADAY DISCUSSIONS | 2012年 / 158卷

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; HARD-SPHERE COLLOIDS; CRYSTAL-NUCLEATION; POLYMER MELTS; PREDICTION; CRYSTALLIZATION; SUPERPOSITION; POLYMORPHISM; ENERGY; CHAINS;

D O I：

10.1039/c2fd20037f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The aim of this paper is to provide a simulation strategy to study the liquid-solid transition of triglycerides. The strategy is based on a multiscale approach. A coarse-grained model, parameterized on the basis of reference atomistic simulations, has been used to model the liquid-solid transition. A reverse mapping procedure has been proposed to reconstruct atomistic models from coarse-grained configurations and validated against experimental structural properties. The nucleation and growth of the crystalline order have been analysed in terms of several properties.

引用

页码：479 / 492

页数：14

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