Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants,Molecular Systems Design & Engineering

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Role of structural rigidity and collective behaviour in the molecular design of gas hydrate anti-agglomerants
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-4-14 , DOI: 10.1039/d0me00174k
François Sicard _{1,

2} , Alberto Striolo ₂

Affiliation

Anti-agglomerants (AAs) are surface active molecules widely used in the petroleum industry, among others. It is believed that AAs strongly adsorb onto 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 under 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 attachment of an aromatic group. Extrapolating from our simulation results, we predict 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 and then altering the AA molecular structure to amplify said molecular mechanisms. 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.

中文翻译：

结构刚度和集体行为在天然气水合物抗结块剂分子设计中的作用

除其他外，抗结块剂（AA）是广泛用于石油工业的表面活性分子。据信，AA能强烈地吸附在水合物颗粒的表面上，以防止在油管道内包合物水合物的生长。它们分子结构的细微变化会严重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来研究分子结构的修饰，刚度与AA的集体效应之间的相互影响，而AA旨在防止在摇摆室实验中遇到的条件下水合物的团聚。AA是具有复杂亲水头和三个疏水尾的表面活性化合物，其芳香性基团的结合可提高结构刚性。从我们的模拟结果推断，我们预测芳族基团可以对AA的性能产生正面或负面影响，这取决于它在疏水尾部的位置。我们的方法是基于首先量化负责宏观性能的分子机理，然后改变AA分子结构以放大所述分子机理。尽管起作用的机制取决于应用程序，但是实施的方法可能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。我们的方法是基于首先量化负责宏观性能的分子机理，然后改变AA分子结构以放大所述分子机理。尽管起作用的机制取决于应用程序，但是实施的方法可能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。我们的方法是基于首先量化负责宏观性能的分子机理，然后改变AA分子结构以放大所述分子机理。尽管起作用的机制取决于应用程序，但是实施的方法可能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。

更新日期：2021-05-04

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