Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants
Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants
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DOI：
10.1039/d0me00174k
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发表时间：
2020-12
期刊：
影响因子：
--
通讯作者：
François Sicard;A. Striolo
中科院分区：
文献类型：
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作者：
François Sicard;A. Striolo
防聚剂（AA）是广泛用于橡胶和石油工业等的表面活性分子。在石油工业中，据信AA强烈地吸附到水合物颗粒的表面以防止石油管道内笼形水合物的生长。它们分子结构的微小变化可以强烈影响整个系统的热力学和动力学稳定性。在这里，我们采用分子动力学模拟研究的分子结构，刚性和集体效应的AA设计，以防止水合物团聚在摇摆细胞实验中遇到的条件下的修改之间的相互作用。AA是具有复杂的亲水性头部和三个疏水性尾部的表面活性化合物，其结构刚性随着简单芳香基团的附着而增强。我们观察到，芳族基团可以积极或消极地影响的AA的性能，这取决于它的位置沿着疏水尾部。我们的方法是基于第一个量化的宏观性能负责的分子机制。虽然起作用的机制取决于应用，但所采用的方法可适用于其他高科技行业，在这些行业中，必须控制小颗粒的团聚。
Antiagglomerants (AAs) are surface active molecules widely used in the rubber and petroleum industry, among others. In the petroleum industry, it is believed that AAs strongly adsorb to the surface of hydrate particles to prevent the growth of clathrate hydrate within oil pipelines. Small changes in their molecular structures can strongly affect the thermodynamic and kinetic stability of the system as a whole. Here we employ molecular dynamics simulations to study the interplay between the modification of the molecular structure, rigidity and collective effects of AAs designed to prevent hydrate agglomeration in the conditions encountered in rocking cell experiments. The AAs are surface-active compounds with a complex hydrophilic head and three hydrophobic tails whose structural rigidity is enhanced with the attachement of a simple aromatic group. We observe that the aromatic group can positively or negatively affect the performance of the AAs, depending on its location along the hydrophobic tail. Our approach is based on first quantifying the molecular mechanisms responsible for the macroscopic performance. Although the mechanisms at play depend on the application, the methodology implemented could be applicable to other high-tech industries, where the agglomeration of small particles must be controlled.